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DL-Homatropine hydrobromide
DL-Homatropine hydrobromide ID: API-36445
CAS:51-56-9
Supplier:APIchem

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SMILES:O(C1CC2N(C(CC2)C1)C)C(=O)C(O)c1ccccc1	ChemMol.com
FORMULA: C16H21NO3
MASS: 275.3428
EXACT MASS: 275.1521435
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   O   3    2.0000     2.6457     0.0000 
   N   4    4.3405     4.1108     6.2639     0.0000 
   C   5    4.2510     4.5115     6.2494     1.2281     0.0000 
   C   6    3.5740     4.1839     5.5613     2.0063     1.0000     0.0000 
   C   7    5.6215     6.2717     7.5772     3.1032     1.9828     2.1010 
   C   8    5.1790     6.0830     7.0573     3.5588     2.3344     1.9829 
   C   9    1.7820     2.9963     3.6779     3.3623     2.8457     1.9753 
   C  10    1.7820     1.8366     3.6778     2.5864     2.7255     2.3494 
   C  11    1.0001     2.0000     3.0000     3.4118     3.2525     2.5875 
   C  12    4.7637     4.1578     6.5643     1.0000     2.2242     2.9796 
   C  13    1.0000     1.0000     1.7320     4.6334     4.7915     4.2635 
   C  14    1.7320     1.7320     1.0000     5.6273     5.7836     5.2206 
   C  15    2.6458     2.0000     1.7321     6.1071     6.4295     5.9717 
   C  16    3.0000     1.7321     2.6458     5.7207     6.2236     5.9151 
   C  17    3.4641     3.0000     2.0000     7.1060     7.4047     6.9093 
   C  18    4.0000     2.6458     3.4641     6.4308     7.0442     6.8112 
   C  19    4.3589     3.6055     3.0000     7.6892     8.1066     7.6904 
   C  20    4.5826     3.4641     3.6056     7.3860     7.9443     7.6466 
   H  21    3.8217     4.4008     5.8099     1.9601     0.8500     0.2490 
   H  22    3.4722     4.4185     5.3806     2.8535     1.8123     0.8500 
   H  23    6.1484     6.8643     8.0802     3.7015     2.6010     2.6822 
   H  24    6.0065     6.5138     7.9868     3.0124     2.0516     2.4345 
   H  25    4.9347     5.9928     6.7405     3.9019     2.6788     2.1033 
   H  26    5.7513     6.6964     7.5984     4.0975     2.8874     2.6011 
   H  27    1.5037     3.0064     3.2253     3.9652     3.4629     2.5721 
   H  28    2.2633     3.6010     4.0298     3.6556     2.9432     1.9757 
   H  29    2.2780     1.8371     4.0508     2.2947     2.7124     2.5646 
   H  30    1.5167     1.2171     3.2353     3.0748     3.3270     2.9671 
   H  31    0.9064     1.3812     2.7741     3.4920     3.5443     3.0102 
   H  32    5.3066     4.7702     7.1440     1.1766     2.2693     3.1555 
   H  33    5.1074     4.3049     6.8178     1.6199     2.8431     3.5904 
   H  34    4.2418     3.5479     5.9925     1.1766     2.3480     2.9270 
   H  35    1.0828     1.9294     0.9341     5.3343     5.3215     4.6566 
   H  36    2.6200     3.1408     0.6201     6.8692     6.8691     6.1791 
   H  37    2.7430     1.2347     2.8292     5.1154     5.6562     5.3966 
   H  38    3.5191     3.3533     1.7733     7.4130     7.6203     7.0555 
   H  39    4.3433     2.8292     4.0131     6.3361     7.0449     6.8993 
   H  40    4.8707     4.2100     3.3533     8.3024     8.7009     8.2616 
   H  41    5.1927     4.0130     4.2100     7.8439     8.4549     8.1954 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    3.9052     3.4018     0.0000 
   C  10    4.4352     4.2756     1.6180     0.0000 
   C  11    4.6578     4.2813     0.9999     1.0000     0.0000 
   C  12    4.0268     4.5457     4.0958     2.9873     3.9362     0.0000 
   C  13    6.3577     6.0132     2.6767     2.0886     1.7321     4.8569 
   C  14    7.3025     6.9029     3.5128     3.0883     2.6458     5.8127 
   C  15    8.0713     7.7452     4.3966     3.7047     3.4642     6.1388 
   C  16    8.0037     7.7995     4.5982     3.5687     3.6056     5.6021 
   C  17    9.0029     8.6302     5.2445     4.6798     4.3590     7.1333 
   C  18    8.8813     8.7275     5.5796     4.4634     4.5826     6.1870 
   C  19    9.7914     9.4771     6.1232     5.3932     5.1962     7.6013 
   C  20    9.7357     9.5216     6.2695     5.3007     5.2915     7.1748 
   H  21    1.8731     1.8345     2.2202     2.5643     2.8336     2.9517 
   H  22    2.2305     1.7120     1.7051     2.6609     2.5706     3.8176 
   H  23    0.6200     1.1534     4.4025     5.0281     5.2018     4.6043 
   H  24    0.6200     1.6185     4.3431     4.6897     5.0220     3.8552 
   H  25    1.6185     0.6200     3.1566     4.2382     4.0998     4.9011 
   H  26    1.1993     0.6200     3.9696     4.8934     4.8731     5.0698 
   H  27    4.4263     3.8385     0.6200     1.9782     1.0910     4.6644 
   H  28    3.6738     3.0423     0.6200     2.2159     1.6011     4.4736 
   H  29    4.5719     4.5432     2.2094     0.6200     1.6060     2.5178 
   H  30    5.0551     4.8791     1.9879     0.6200     1.1033     3.3320 
   H  31    5.1084     4.8076     1.6153     0.9063     0.6200     3.8654 
   H  32    3.8627     4.4996     4.5027     3.5246     4.4408     0.6200 
   H  33    4.6154     5.1601     4.6013     3.3636     4.3458     0.6200 
   H  34    4.2753     4.6744     3.7478     2.4888     3.4691     0.6201 
   H  35    6.6972     6.2239     2.8235     2.7480     2.0791     5.6611 
   H  36    8.1878     7.6522     4.2849     4.2849     3.6201     7.1441 
   H  37    7.4714     7.3124     4.2069     3.0481     3.2070     4.9823 
   H  38    9.1297     8.6937     5.2920     4.9130     4.4727     7.5110 
   H  39    8.9347     8.8497     5.8207     4.5753     4.8213     5.9997 
   H  40   10.3613    10.0212     6.6473     5.9816     5.7415     8.2211 
   H  41   10.2760    10.0893     6.8647     5.8461     5.8809     7.5748 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.7321     1.0001     0.0000 
   C  16    2.0000     1.7321     1.0000     0.0000 
   C  17    2.6458     1.7321     1.0000     1.7320     0.0000 
   C  18    3.0000     2.6458     1.7320     1.0000     2.0000     0.0000 
   C  19    3.4641     2.6458     1.7320     2.0000     1.0000     1.7320 
   C  20    3.6055     3.0000     2.0000     1.7320     1.7320     1.0000 
   H  21    4.5027     5.4634     6.2063     6.1329     7.1480     7.0200 
   H  22    4.3027     5.1924     6.0348     6.1179     6.9185     7.0630 
   H  23    6.9161     7.8470     8.6375     8.5961     9.5577     9.4827 
   H  24    6.6844     7.6509     8.3751     8.2395     9.3272     9.0826 
   H  25    5.8226     6.6667     7.5497     7.6817     8.3988     8.6348 
   H  26    6.6049     7.4802     8.3368     8.4095     9.2104     9.3417 
   H  27    2.4870     3.2025     4.1449     4.4759     4.9245     5.4734 
   H  28    3.2131     3.9853     4.9077     5.1699     5.7135     6.1587 
   H  29    2.3637     3.3462     3.8204     3.5190     4.8171     4.3337 
   H  30    1.5597     2.5526     3.1062     2.9491     4.0904     3.8509 
   H  31    1.2583     2.2406     2.9635     3.0178     3.9012     3.9835 
   H  32    5.4476     6.4121     6.7552     6.2218     7.7505     6.7990 
   H  33    5.0900     6.0089     6.2394     5.6173     7.2200     6.1137 
   H  34    4.2743     5.2181     5.5232     4.9823     6.5164     5.5767 
   H  35    0.9341     0.8500     1.8500     2.5045     2.5045     3.4601 
   H  36    2.2901     1.4158     1.8397     2.8292     1.7732     3.5191 
   H  37    1.7732     1.8397     1.4158     0.6201     2.2901     1.4158 
   H  38    2.8292     1.8397     1.4158     2.2901     0.6200     2.6200 
   H  39    3.3533     3.1408     2.2901     1.4158     2.6200     0.6200 
   H  40    4.0130     3.1408     2.2900     2.6199     1.4157     2.2900 
   H  41    4.2100     3.6200     2.6199     2.2900     2.2900     1.4157 

              C  19      C  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   H  21    7.9223     7.8648     0.0000 
   H  22    7.7668     7.8315     0.9630     0.0000 
   H  23   10.3624    10.3279     2.4641     2.7013     0.0000 
   H  24   10.0797     9.9674     2.1890     2.7233     0.8574     0.0000 
   H  25    9.2786     9.3862     2.0215     1.5793     1.7272     2.2378 
   H  26   10.0687    10.1290     2.4460     2.3036     1.0000     1.7391 
   H  27    5.8459     6.0851     2.8131     2.1975     4.8917     4.8942 
   H  28    6.6216     6.8182     2.1966     1.4486     4.1145     4.1710 
   H  29    5.4408     5.2336     2.7451     3.0317     5.1829     4.7493 
   H  30    4.7816     4.6811     3.1838     3.2378     5.6471     5.3067 
   H  31    4.6884     4.7229     3.2474     3.1095     5.6745     5.4267 
   H  32    8.2211     7.7888     3.0795     4.0055     4.4030     3.6027 
   H  33    7.6126     7.1116     3.5688     4.4233     5.1820     4.4108 
   H  34    6.9814     6.5619     2.9513     3.7247     4.8768     4.1851 
   H  35    3.4601     3.8500     4.9044     4.5271     7.2162     7.0885 
   H  36    2.7430     3.4849     6.4278     5.9845     8.6854     8.6026 
   H  37    2.6200     2.2901     5.6071     5.6528     8.0706     7.6852 
   H  38    1.4158     2.2901     7.2993     6.9903     9.6653     9.4878 
   H  39    2.2901     1.4158     7.0953     7.2205     9.5448     9.0951 
   H  40    0.6200     1.4158     8.4960     8.3093    10.9263    10.6619 
   H  41    1.4158     0.6200     8.4092     8.4071    10.8732    10.4894 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8957     0.0000 
   H  27    3.5182     4.3733     0.0000 
   H  28    2.7129     3.5696     0.8053     0.0000 
   H  29    4.5817     5.1628     2.5968     2.7885     0.0000 
   H  30    4.8170     5.4952     2.1929     2.6076     0.8155     0.0000 
   H  31    4.6653     5.4104     1.6732     2.2208     1.3716     0.6379 
   H  32    4.9185     4.9766     5.0932     4.8244     3.0933     3.9087 
   H  33    5.5207     5.6774     5.1480     5.0140     2.8300     3.6233 
   H  34    4.9617     5.2354     4.2827     4.1858     1.9693     2.7740 
   H  35    5.9455     6.7832     2.4378     3.2379     3.1434     2.3294 
   H  36    7.3210     8.1857     3.8146     4.6164     4.6381     3.8241 
   H  37    7.2274     7.9271     4.1562     4.8006     2.9443     2.4351 
   H  38    8.4213     9.2575     4.9098     5.7122     5.1187     4.3527 
   H  39    8.7995     9.4682     5.7751     6.4182     4.3628     3.9829 
   H  40    9.8036    10.6069     6.3390     7.1257     6.0469     5.3739 
   H  41    9.9683    10.6995     6.6937     7.4201     5.7429     5.2286 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    4.4179     0.0000 
   H  33    4.2011     0.8768     0.0000 
   H  34    3.3367     1.2400     0.8768     0.0000 
   H  35    1.8427     6.2328     5.9397     5.1006     0.0000 
   H  36    3.3840     7.7301     7.3777     6.5643     1.5505     0.0000 
   H  37    2.5961     5.6020     4.9995     4.3627     2.4759     3.1269 
   H  38    4.0795     8.1232     7.6371     6.9001     2.4759     1.3800 
   H  39    4.2064     6.6000     5.8676     5.4038     3.9197     4.1077 
   H  40    5.2532     8.8410     8.2315     7.6012     3.9196     2.9999 
   H  41    5.3030     8.1823     7.4706     6.9695     4.4700     4.0600 

              H  37      H  38      H  39      H  40      H  41
              -------------------------------------------------------
   H  37    0.0000 
   H  38    2.8059     0.0000 
   H  39    1.6200     3.2400     0.0000 
   H  40    3.2400     1.6199     2.8059     0.0000 
   H  41    2.8059     2.8059     1.6199     1.6200     0.0000 



ATOMIC CHARGES
   O   1   -0.4592128737
   O   2   -0.2475125572
   O   3   -0.3761721019
   N   4   -0.2992284338
   C   5    0.0137989853
   C   6    0.0137989853
   C   7   -0.0358023989
   C   8   -0.0358023989
   C   9    0.0000338785
   C  10    0.0000338785
   C  11    0.1060117486
   C  12   -0.0121997762
   C  13    0.3408584688
   C  14    0.1767494214
   C  15   -0.0084052408
   C  16   -0.0555880339
   C  17   -0.0555880339
   C  18   -0.0614078299
   C  19   -0.0614078299
   C  20   -0.0617393907
   H  21    0.0463612843
   H  22    0.0463612843
   H  23    0.0280793972
   H  24    0.0280793972
   H  25    0.0280793972
   H  26    0.0280793972
   H  27    0.0315956316
   H  28    0.0315956316
   H  29    0.0315956316
   H  30    0.0315956316
   H  31    0.0734624410
   H  32    0.0390806579
   H  33    0.0390806579
   H  34    0.0390806579
   H  35    0.0761511924
   H  36    0.2109635471
   H  37    0.0621230743
   H  38    0.0621230743
   H  39    0.0617675912
   H  40    0.0617675912
   H  41    0.0617583644


BOND ANGLES
  11    1   13   C3   O3   C2    120.001
  14    3   36   C3   O3   HO    119.997
   5    4    6   C3   N3   C3     23.080
   5    4   12   C3   N3   C3    173.147
   6    4   12   C3   N3   C3    163.774
   4    5    7   N3   C3   C3    149.354
   4    5   10   N3   C3   C3     70.387
   4    5   21   N3   C3   HC    140.516
   7    5   10   C3   C3   C3    140.259
   7    5   21   C3   C3   HC     70.130
  10    5   21   C3   C3   HC     70.129
   4    6    8   N3   C3   C3    126.273
   4    6    9   N3   C3   C3    115.226
   4    6   22   N3   C3   HC    174.478
   8    6    9   C3   C3   C3    118.501
   8    6   22   C3   C3   HC     59.249
   9    6   22   C3   C3   HC     59.252
   5    7    8   C3   C3   C3     97.501
   5    7   23   C3   C3   HC    174.997
   5    7   24   C3   C3   HC     87.504
   8    7   23   C3   C3   HC     87.503
   8    7   24   C3   C3   HC    174.995
  23    7   24   HC   C3   HC     87.492
   6    8    7   C3   C3   C3     82.500
   6    8   25   C3   C3   HC     92.503
   6    8   26   C3   C3   HC    174.998
   7    8   25   C3   C3   HC    175.004
   7    8   26   C3   C3   HC     92.497
  25    8   26   HC   C3   HC     92.499
   6    9   11   C3   C3   C3    117.001
   6    9   27   C3   C3   HC    162.001
   6    9   28   C3   C3   HC     81.006
  11    9   27   C3   C3   HC     80.999
  11    9   28   C3   C3   HC    161.993
  27    9   28   HC   C3   HC     80.995
   5   10   11   C3   C3   C3    113.239
   5   10   29   C3   C3   HC     82.256
   5   10   30   C3   C3   HC    164.506
  11   10   29   C3   C3   HC    164.504
  11   10   30   C3   C3   HC     82.255
  29   10   30   HC   C3   HC     82.250
   1   11    9   O3   C3   C3    126.003
   1   11   10   O3   C3   C3    125.996
   1   11   31   O3   C3   HC     62.998
   9   11   10   C3   C3   C3    108.001
   9   11   31   C3   C3   HC    170.999
  10   11   31   C3   C3   HC     62.998
   4   12   32   N3   C3   HC     90.001
   4   12   33   N3   C3   HC    179.974
   4   12   34   N3   C3   HC     90.004
  32   12   33   HC   C3   HC     90.000
  32   12   34   HC   C3   HC    179.974
  33   12   34   HC   C3   HC     89.995
   1   13    2   O3   C2   O2    120.001
   1   13   14   O3   C2   C3    119.999
   2   13   14   O2   C2   C3    120.001
   3   14   13   O3   C3   C2    120.001
   3   14   15   O3   C3  Car    119.998
   3   14   35   O3   C3   HC     59.999
  13   14   15   C2   C3  Car    120.001
  13   14   35   C2   C3   HC     60.001
  15   14   35  Car   C3   HC    179.974
  14   15   16   C3  Car  Car    119.998
  14   15   17   C3  Car  Car    120.001
  16   15   17  Car  Car  Car    120.001
  15   16   18  Car  Car  Car    120.001
  15   16   37  Car  Car   HC    119.997
  18   16   37  Car  Car   HC    120.002
  15   17   19  Car  Car  Car    119.999
  15   17   38  Car  Car   HC    120.001
  19   17   38  Car  Car   HC    120.001
  16   18   20  Car  Car  Car    119.999
  16   18   39  Car  Car   HC    120.001
  20   18   39  Car  Car   HC    120.001
  17   19   20  Car  Car  Car    120.001
  17   19   40  Car  Car   HC    119.998
  20   19   40  Car  Car   HC    120.002
  18   20   19  Car  Car  Car    120.001
  18   20   41  Car  Car   HC    119.998
  19   20   41  Car  Car   HC    120.002


TORSION ANGLES
  13    1   11    9    179.974
  13    1   11   10      0.026
  13    1   11   31      0.026
  11    1   13    2      0.026
  11    1   13   14    179.974
  36    3   14   13    179.974
  36    3   14   15      0.026
  36    3   14   35    179.974
   6    4    5    7    179.974
   6    4    5   10      0.026
   6    4    5   21      0.026
  12    4    5    7      0.026
  12    4    5   10    179.974
  12    4    5   21    179.974
   5    4    6    8      0.026
   5    4    6    9    179.974
   5    4    6   22    179.974
  12    4    6    8    179.974
  12    4    6    9      0.026
  12    4    6   22      0.026
   5    4   12   32      0.026
   5    4   12   33    179.974
   5    4   12   34    179.974
   6    4   12   32    179.974
   6    4   12   33      0.026
   6    4   12   34      0.026
   4    5    7    8    179.974
   4    5    7   23      0.026
   4    5    7   24      0.026
  10    5    7    8      0.026
  10    5    7   23    179.974
  10    5    7   24    179.974
  21    5    7    8      0.026
  21    5    7   23    179.974
  21    5    7   24    179.974
   4    5   10   11    179.974
   4    5   10   29      0.026
   4    5   10   30      0.026
   7    5   10   11      0.026
   7    5   10   29    179.974
   7    5   10   30    179.974
  21    5   10   11      0.026
  21    5   10   29    179.974
  21    5   10   30    179.974
   4    6    8    7      0.026
   4    6    8   25    179.974
   4    6    8   26      0.026
   9    6    8    7    179.974
   9    6    8   25      0.026
   9    6    8   26    179.974
  22    6    8    7    179.974
  22    6    8   25      0.026
  22    6    8   26    179.974
   4    6    9   11      0.026
   4    6    9   27    179.974
   4    6    9   28    179.974
   8    6    9   11    179.974
   8    6    9   27      0.026
   8    6    9   28      0.026
  22    6    9   11    179.974
  22    6    9   27      0.026
  22    6    9   28      0.026
   5    7    8    6      0.026
   5    7    8   25      0.026
   5    7    8   26    179.974
  23    7    8    6    179.974
  23    7    8   25    179.974
  23    7    8   26      0.026
  24    7    8    6    179.974
  24    7    8   25    179.974
  24    7    8   26      0.026
   6    9   11    1    179.974
   6    9   11   10      0.026
   6    9   11   31      0.026
  27    9   11    1      0.026
  27    9   11   10    179.974
  27    9   11   31    179.974
  28    9   11    1      0.026
  28    9   11   10    179.974
  28    9   11   31    179.974
   5   10   11    1    179.974
   5   10   11    9      0.026
   5   10   11   31    179.974
  29   10   11    1      0.026
  29   10   11    9    179.974
  29   10   11   31      0.026
  30   10   11    1      0.026
  30   10   11    9    179.974
  30   10   11   31      0.026
   1   13   14    3      0.026
   1   13   14   15    179.974
   1   13   14   35      0.026
   2   13   14    3    179.974
   2   13   14   15      0.026
   2   13   14   35    179.974
   3   14   15   16    179.974
   3   14   15   17      0.026
  13   14   15   16      0.026
  13   14   15   17    179.974
  35   14   15   16    179.974
  35   14   15   17      0.026
  14   15   16   18    179.974
  14   15   16   37      0.026
  17   15   16   18      0.026
  17   15   16   37    179.974
  14   15   17   19    179.974
  14   15   17   38      0.026
  16   15   17   19      0.026
  16   15   17   38    179.974
  15   16   18   20      0.026
  15   16   18   39    179.974
  37   16   18   20    179.974
  37   16   18   39      0.026
  15   17   19   20      0.026
  15   17   19   40    179.974
  38   17   19   20    179.974
  38   17   19   40      0.026
  16   18   20   19      0.026
  16   18   20   41    179.974
  39   18   20   19    179.974
  39   18   20   41      0.026
  17   19   20   18      0.026
  17   19   20   41    179.974
  40   19   20   18    179.974
  40   19   20   41      0.026


CHIRAL ATOMS
  40   19   20   41      0.026
  40   19   20   41      0.026
  40   19   20   41      0.026
  40   19   20   41      0.026