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Desmethyl loperamide HCl
Desmethyl loperamide HCl ID: B187326
CAS:66164-07-6
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(C(=O)NC)(CCN1CCC(CC1)(c1ccc(cc1)Cl)O)(c1ccccc1)c1ccccc1.Cl	
FORMULA: C28H32Cl2N2O2
MASS: 499.4719
EXACT MASS: 498.1840836
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8309     0.0000 
   C   3    3.7598     4.4723     0.0000 
   N   4    2.1770     2.9479     1.6375     0.0000 
   C   5    0.8250     1.5298     2.9539     1.4250     0.0000 
   C   6    3.2875     3.9193     0.8192     1.4285     2.4625     0.0000 
   C   7    3.5831     4.3664     0.8192     1.4202     2.8451     1.4250 
   C   8    4.5726     5.2671     0.8250     2.4625     3.7598     1.4208 
   C   9    0.8290     1.0125     3.5733     2.1789     0.8248     2.9589 
   C  10    0.8233     1.3117     4.1042     2.4667     1.4280     3.7680 
   O  11    1.4362     0.8288     4.5732     3.2133     1.8317     3.9126 
   C  12    1.4250     2.2388     2.4625     0.8250     0.8264     2.1809 
   C  13    2.4625     3.1076     1.4166     0.8212     1.6375     0.8250 
   C  14    2.8487     3.6576     1.4171     0.8161     2.1739     1.6445 
   N  15    1.5298     0.8250     5.2671     3.7054     2.3133     4.7366 
   C  16    5.1310     5.8723     1.4280     2.9600     4.3445     2.1739 
   C  17    4.9292     5.5479     1.4280     2.9640     4.1042     1.6417 
   O  18    4.1125     4.7366     0.8275     2.1809     3.2875     0.8250 
   C  19    6.2045     6.8756     2.4708     4.1083     5.3860     2.9640 
   C  20    5.9280     6.6534     2.1821     3.7664     5.1310     2.8487 
   C  21    5.7542     6.3696     2.1794     3.7680     4.9292     2.4667 
  Cl  22    7.0246     7.6871     3.2958     4.9333     6.2045     3.7696 
  Cl  23    2.2600     3.0908     2.3034     1.0196     1.7859     2.3579 
   C  24    1.4171     1.4479     4.9167     3.2792     2.1703     4.5684 
   C  25    1.4280     1.8293     2.8379     1.6497     0.8233     2.1703 
   C  26    1.4293     1.0337     4.2572     2.9650     1.6440     3.5733 
   C  27    1.4250     2.0977     3.7557     2.1676     1.6445     3.5792 
   C  28    2.2373     1.4243     5.8684     4.3703     2.9479     5.2711 
   C  29    2.1793     1.8514     4.3352     3.2900     2.1746     3.5725 
   C  30    2.1746     2.7314     4.3327     2.8337     2.4636     4.2622 
   C  31    2.1707     2.2699     5.3766     3.7583     2.8451     5.1270 
   C  32    2.1748     2.3862     2.9499     2.1754     1.6394     2.1653 
   C  33    2.4720     2.3976     3.7583     2.9715     2.1777     2.9588 
   C  34    2.4708     2.8067     5.1214     3.5754     2.9677     4.9967 

              C   7      C   8      C   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.4208     0.0000 
   C   9    3.5817     4.3420     0.0000 
   C  10    3.7680     4.9292     1.6523     0.0000 
   O  11    4.6145     5.3196     1.0345     2.1004     0.0000 
   C  12    2.1754     3.2875     1.6512     1.6417     2.6467     0.0000 
   C  13    1.6394     2.1716     2.1705     2.9600     3.1585     1.4243 
   C  14    0.8208     2.1703     2.9647     2.9660     3.9952     1.4238 
   N  15    5.1127     6.0700     1.8338     1.6401     1.3134     2.9479 
   C  16    1.6417     0.8233     4.9950     5.3890     6.0000     3.7664 
   C  17    2.1739     0.8233     4.5691     5.3890     5.4786     3.7696 
   O  18    1.6466     0.8192     3.7647     4.5808     4.6931     2.9720 
   C  19    2.9600     1.6458     5.9229     6.5750     6.8651     4.9333 
   C  20    2.4667     1.4280     5.7512     6.2077     6.7399     4.5795 
   C  21    2.8446     1.4238     5.3865     6.2068     6.2820     4.5808 
  Cl  22    3.7664     2.4708     6.7262     7.4000     7.6544     5.7583 
  Cl  23    1.7237     3.0787     2.6087     2.1852     3.5827     0.9641 
   C  24    4.5684     5.7417     2.1766     0.8125     2.2671     2.4542 
   C  25    2.9617     3.5754     0.8208     2.1802     1.7442     1.4333 
   C  26    4.3442     4.9875     0.8192     2.1835     0.3856     2.4704 
   C  27    3.2833     4.5684     2.1811     0.8254     2.8374     1.4130 
   C  28    5.7897     6.6494     2.3123     2.4563     1.4526     3.6587 
   C  29    4.5700     4.9864     1.4208     2.9705     1.0935     2.9693 
   C  30    3.7557     5.1190     2.9687     1.4251     3.5251     2.1590 
   C  31    4.9250     6.1953     2.9676     1.4171     3.0846     2.9519 
   C  32    3.2797     3.5709     1.4181     2.9644     2.0210     2.1785 
   C  33    4.1081     4.3414     1.6430     3.2953     1.7784     2.8583 
   C  34    4.5697     5.9179     3.2999     1.6476     3.6351     2.8379 

              C  13      C  14      N  15      C  16      C  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.4167     0.0000 
   N  15    3.9205     4.3702     0.0000 
   C  16    2.8446     2.4625     6.6534     0.0000 
   C  17    2.4667     2.8451     6.3689     1.4250     0.0000 
   O  18    1.6500     2.1770     5.5561     1.6424     0.8167     0.0000 
   C  19    3.7680     3.7623     7.6871     1.4202     1.4285     2.1730 
   C  20    3.5836     3.2875     7.4439     0.8250     1.6466     2.1739 
   C  21    3.2917     3.5798     7.1914     1.6394     0.8250     1.6417 
  Cl  22    4.5808     4.5753     8.5013     2.1754     2.1809     2.9640 
  Cl  23    1.8406     0.9129     3.7151     3.3599     3.7253     3.0110 
   C  24    3.7541     3.7598     1.3135     6.1953     6.1953     5.3848 
   C  25    1.4213     2.4657     2.6529     4.2659     3.7598     2.9620 
   C  26    2.8406     3.7642     1.6550     5.6851     5.1202     4.3420 
   C  27    2.8373     2.4625     2.4611     4.9250     5.1270     4.3484 
   C  28    4.4787     5.0802     0.8212     7.2793     6.8740     6.0740 
   C  29    2.9590     4.1061     2.4039     5.7428     4.9857     4.2622 
   C  30    3.5675     2.9539     2.9070     5.3766     5.7419     4.9932 
   C  31    4.3379     4.1042     2.0250     6.5667     6.7195     5.9239 
   C  32    1.6404     2.9567     3.1728     4.3392     3.5721     2.8409 
   C  33    2.4688     3.7672     3.0736     5.1273     4.2622     3.5792 
   C  34    4.2622     3.7614     2.7397     6.1963     6.5176     5.7527 

              C  19      C  20      C  21     Cl  22     Cl  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    0.8140     0.0000 
   C  21    0.8212     1.4167     0.0000 
  Cl  22    0.8250     1.4202     1.4243     0.0000 
  Cl  23    4.6749     4.1838     4.4795     5.4868     0.0000 
   C  24    7.3875     7.0155     7.0146     8.2125     2.9436     0.0000 
   C  25    5.1293     4.9969     4.5739     5.9259     2.3576     2.8451 
   C  26    6.5150     6.4120     5.9189     7.2988     3.4269     2.4735 
   C  27    6.1984     5.7500     5.9220     7.0187     1.5830     1.4208 
   C  28    8.2351     8.0502     7.6871     9.0371     4.4791     2.0988 
   C  29    6.4101     6.4103     5.7450     7.1580     3.9303     3.2932 
   C  30    6.7137     6.1953     6.5121     7.5221     2.0415     1.6466 
   C  31    7.8317     7.3917     7.5262     8.6537     3.2185     0.8233 
   C  32    4.9932     4.9920     4.3445     5.7496     3.0384     3.5776 
   C  33    5.6907     5.7493     4.9967     6.4175     3.7731     3.7692 
   C  34    7.5237     7.0163     7.2992     8.3352     2.8488     1.4333 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.4193     0.0000 
   C  27    2.4678     2.8542     0.0000 
   C  28    3.1142     1.8378     3.2797     0.0000 
   C  29    1.6404     0.8197     3.5873     2.3969     0.0000 
   C  30    3.2869     3.5905     0.8192     3.7196     4.3539     0.0000 
   C  31    3.5825     3.2968     1.6417     2.7312     4.1165     1.4280 
   C  32    0.8161     1.6375     3.2839     3.4728     1.4213     4.1030 
   C  33    1.4250     1.4187     3.7713     3.1750     0.8167     4.5794 
   C  34    3.7728     3.7831     1.4250     3.4969     4.5901     0.8250 

              C  31      C  32      C  33      C  34
              --------------------------------------------
   C  31    0.0000 
   C  32    4.3454     0.0000 
   C  33    4.5805     0.8284     0.0000 
   C  34    0.8305     4.5779     4.9428     0.0000 



ATOMIC CHARGES
   C   1    0.1092354168
   C   2    0.2481480356
   C   3    0.1479677151
   N   4   -0.2724563145
   C   5    0.0341989142
   C   6    0.0520169170
   C   7    0.0520169170
   C   8    0.0051752850
   C   9   -0.0107397683
   C  10   -0.0107397683
   O  11   -0.2726776586
   C  12    0.0732356733
   C  13    0.0749681352
   C  14    0.0749681352
   N  15   -0.2030127123
   C  16   -0.0010631079
   C  17   -0.0010631079
   O  18   -0.2210964618
   C  19    0.0576537025
   C  20    0.0111480268
   C  21    0.0111480268
  Cl  22   -0.0822447013
  Cl  23    0.0000000000
   C  24   -0.0035153542
   C  25   -0.0035153542
   C  26   -0.0035153542
   C  27   -0.0035153542
   C  28    0.1385163908
   C  29   -0.0003008157
   C  30   -0.0003008157
   C  31   -0.0003008157
   C  32   -0.0003008157
   C  33   -0.0000195054
   C  34   -0.0000195054


BOND ANGLES
   2    1    5   C2   C3   C3    135.000
   2    1    9   C2   C3  Car     75.174
   2    1   10   C2   C3  Car    104.931
   5    1    9   C3   C3  Car     59.826
   5    1   10   C3   C3  Car    120.069
   9    1   10  Car   C3  Car    179.894
   1    2   11   C3   C2   O2    119.844
   1    2   15   C3   C2  Nam    135.000
  11    2   15   O2   C2  Nam    105.156
   7    3    8   C3   C3  Car    119.566
   7    3   18   C3   C3   O3    179.000
   6    3    7   C3   C3   C3    120.868
   8    3   18  Car   C3   O3     59.434
   6    3    8   C3   C3  Car    119.566
   6    3   18   C3   C3   O3     60.132
  12    4   13   C3   N3   C3    119.815
  12    4   14   C3   N3   C3    120.361
  13    4   14   C3   N3   C3    119.824
   1    5   12   C3   C3   C3    119.282
   3    6   13   C3   C3   C3    118.990
   3    7   14   C3   C3   C3    119.566
   3    8   16   C3  Car  Car    120.069
   3    8   17   C3  Car  Car    120.069
  16    8   17  Car  Car  Car    119.863
   1    9   25   C3  Car  Car    119.881
   1    9   26   C3  Car  Car    120.259
  25    9   26  Car  Car  Car    119.859
   1   10   24   C3  Car  Car    120.069
   1   10   27   C3  Car  Car    119.611
  24   10   27  Car  Car  Car    120.321
   4   12    5   N3   C3   C3    119.282
   4   13    6   N3   C3   C3    120.391
   4   14    7   N3   C3   C3    120.361
   2   15   28   C2  Nam   C3    119.815
   8   16   20  Car  Car  Car    120.069
   8   17   21  Car  Car  Car    119.492
  21   19   22  Car  Car   Cl    119.815
  20   19   21  Car  Car  Car    120.080
  20   19   22  Car  Car   Cl    120.105
  16   20   19  Car  Car  Car    120.105
  17   21   19  Car  Car  Car    120.391
  10   24   31  Car  Car  Car    120.069
   9   25   32  Car  Car  Car    120.067
   9   26   29  Car  Car  Car    120.218
  10   27   30  Car  Car  Car    120.113
  26   29   33  Car  Car  Car    120.216
  27   30   34  Car  Car  Car    120.143
  24   31   34  Car  Car  Car    120.150
  25   32   33  Car  Car  Car    120.110
  29   33   32  Car  Car  Car    119.530
  30   34   31  Car  Car  Car    119.205


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