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Acetylcholine perchlorate
Acetylcholine perchlorate ID: API-42837
CAS:927-86-6
Supplier:APIchem

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SMILES:[Cl](=O)(=O)(=O)[O-].O(CC[N+](C)(C)C)C(=O)C	ChemMol.com
FORMULA: C7H16ClNO6
MASS: 245.6580
EXACT MASS: 245.0666149
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    4.8470     0.0000 
   O   3    3.6995     1.7321     0.0000 
   O   4    1.0000     5.5464     4.5777     0.0000 
   O   5    1.0000     4.2690     2.9013     2.0000     0.0000 
   O   6    1.0000     4.1351     3.2797     1.4142     1.4142     0.0000 
   O   7    1.0000     5.6469     4.3147     1.4142     1.4142     2.0000 
   N   8    4.6070     2.6457     3.6055     4.8470     4.5777     3.6191 
   C   9    4.8470     1.7320     3.0000     5.2690     4.6070     3.9201 
   C  10    4.5777     3.6055     4.3590     4.6070     4.7630     3.5818 
   C  11    5.5991     3.1195     4.3813     5.7982     5.5750     4.6070 
   C  12    3.6191     2.5035     2.9671     3.9201     3.5818     2.6405 
   C  13    4.2690     1.0000     2.0000     4.8470     3.8672     3.4395 
   C  14    4.6070     1.0001     1.0000     5.4308     3.8672     4.0697 
   C  15    5.4308     1.7321     1.7320     6.3057     4.6070     4.9831 
   H  16    5.2648     1.4156     2.9562     5.7578     4.9279     4.3781 
   H  17    5.3943     2.1828     3.5889     5.7578     5.2004     4.4442 
   H  18    5.1960     3.8024     4.7547     5.2219     5.3600     4.1991 
   H  19    4.6683     4.2100     4.8708     4.5631     4.9763     3.6969 
   H  20    3.9600     3.5086     4.0204     3.9939     4.1729     2.9658 
   H  21    5.7028     2.6488     4.0596     6.0025     5.5689     4.7324 
   H  22    6.2156     3.5256     4.9033     6.3955     6.1939     5.2218 
   H  23    5.5631     3.6354     4.7625     5.6548     5.6497     4.5631 
   H  24    3.5631     3.1229     3.5055     3.7047     3.6969     2.5632 
   H  25    3.0107     2.6112     2.6845     3.3665     2.9656     2.0440 
   H  26    3.7775     1.8847     2.4675     4.2165     3.5722     2.8537 
   H  27    3.8150     1.5967     2.1944     4.3195     3.5285     2.9299 
   H  28    3.8150     1.0812     1.4333     4.4764     3.3271     3.0629 
   H  29    5.1350     2.1115     1.5200     6.0528     4.2543     4.7902 
   H  30    5.9686     2.2901     2.2900     6.8654     5.1103     5.5644 
   H  31    5.7783     1.5201     2.1115     6.6074     5.0120     5.2428 

              O   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    5.5991     0.0000 
   C   9    5.7982     1.0000     0.0000 
   C  10    5.5751     1.0001     2.0000     0.0000 
   C  11    6.5936     1.0000     1.4142     1.4142     0.0000 
   C  12    4.6070     1.0000     1.4142     1.4143     2.0000     0.0000 
   C  13    5.1593     1.7320     1.0000     2.6458     2.3941     1.5059 
   C  14    5.2807     3.4641     2.6458     4.3590     4.0576     3.0880 
   C  15    6.0129     4.3589     3.4641     5.2915     4.8439     4.0664 
   H  16    6.1861     1.5967     0.6200     2.5913     1.7679     1.9934 
   H  17    6.3597     1.0813     0.6200     1.9885     0.9736     1.8413 
   H  18    6.1939     1.1767     2.0939     0.6201     1.0697     1.9039 
   H  19    5.6497     1.6200     2.6200     0.6200     1.9038     1.9038 
   H  20    4.9566     1.1766     2.0939     0.6200     1.9037     1.0698 
   H  21    6.6819     1.1766     1.0698     1.9038     0.6200     2.0939 
   H  22    7.2110     1.6200     1.9038     1.9038     0.6201     2.6200 
   H  23    6.5631     1.1766     1.9038     1.0697     0.6201     2.0939 
   H  24    4.5631     1.1766     1.9038     1.0698     2.0938     0.6201 
   H  25    3.9937     1.6200     1.9038     1.9039     2.6200     0.6201 
   H  26    4.7324     1.1766     1.0697     1.9038     2.0938     0.6200 
   H  27    4.7459     1.4155     1.0812     2.1997     2.2715     0.9207 
   H  28    4.6612     2.1828     1.5967     2.9967     2.9525     1.6767 
   H  29    5.6382     4.6402     3.8121     5.5256     5.2188     4.2223 
   H  30    6.5028     4.9339     4.0130     5.8809     5.3673     4.6776 
   H  31    6.4258     4.1517     3.1995     5.1222     4.5233     4.0016 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7321     0.0000 
   C  15    2.6458     1.0000     0.0000 
   H  16    1.0813     2.4060     3.1022     0.0000 
   H  17    1.5967     3.1512     3.8917     0.7970     0.0000 
   H  18    2.9083     4.6403     5.5256     2.6146     1.8924     0.0000 
   H  19    3.2380     4.9340     5.8809     3.2096     2.5855     0.8769 
   H  20    2.5121     4.1518     5.1222     2.7134     2.2573     1.2400 
   H  21    2.0631     3.6234     4.3461     1.2439     0.4752     1.6639 
   H  22    2.9035     4.4985     5.2188     2.1182     1.3473     1.4142 
   H  23    2.8243     4.5353     5.3674     2.3393     1.5618     0.5373 
   H  24    2.1242     3.6933     4.6777     2.5141     2.2094     1.6640 
   H  25    1.6788     3.0021     4.0016     2.4210     2.4025     2.4532 
   H  26    0.8901     2.4901     3.4584     1.5478     1.6335     2.2911 
   H  27    0.6199     2.1829     3.1512     1.4515     1.6888     2.5613 
   H  28    0.6199     1.4156     2.4060     1.6888     2.2063     3.3460 
   H  29    2.9083     1.1766     0.6200     3.5240     4.2935     5.8167 
   H  30    3.2380     1.6199     0.6200     3.6063     4.4026     6.0923 
   H  31    2.5121     1.1766     0.6201     2.7563     3.5531     5.2915 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    2.4531     2.2910     0.0000 
   H  22    2.2911     2.4531     0.8768     0.0000 
   H  23    1.4142     1.6639     1.2400     0.8769     0.0000 
   H  24    1.4142     0.5374     2.3532     2.6924     2.0000     0.0000 
   H  25    2.2911     1.4143     2.6924     3.2401     2.6924     0.8769 
   H  26    2.4531     1.6640     2.0000     2.6923     2.3532     1.2400 
   H  27    2.7569     1.9714     2.0992     2.8498     2.5850     1.5394 
   H  28    3.5494     2.7448     2.6662     3.4890     3.3310     2.2781 
   H  29    6.0924     5.2915     4.7603     5.6371     5.7080     4.8138 
   H  30    6.4759     5.7290     4.8439     5.7079     5.9095     5.2909 
   H  31    5.7290     5.0242     3.9856     4.8439     5.0799     4.6214 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8769     0.0000 
   H  27    1.0656     0.3075     0.0000 
   H  28    1.6140     1.0966     0.7970     0.0000 
   H  29    4.0664     3.6404     3.3355     2.5475     0.0000 
   H  30    4.6213     4.0664     3.7599     3.0231     0.8768     0.0000 
   H  31    4.0322     3.3819     3.0828     2.4200     1.2400     0.8768 

              H  31
              -----------
   H  31    0.0000 



ATOMIC CHARGES
  Cl   1    0.2188506592
   O   2   -0.4594489459
   O   3   -0.2511636572
   O   4   -0.7041039831
   O   5   -0.1715822254
   O   6   -0.1715822254
   O   7   -0.1715822254
   N   8    0.2392705332
   C   9    0.0042218198
   C  10   -0.0416771343
   C  11   -0.0416771343
   C  12   -0.0416771343
   C  13    0.1320426493
   C  14    0.3041246933
   C  15    0.0332335090
   H  16    0.0848548938
   H  17    0.0848548938
   H  18    0.0778028022
   H  19    0.0778028022
   H  20    0.0778028022
   H  21    0.0778028022
   H  22    0.0778028022
   H  23    0.0778028022
   H  24    0.0778028022
   H  25    0.0778028022
   H  26    0.0778028022
   H  27    0.0751702308
   H  28    0.0751702308
   H  29    0.0341584441
   H  30    0.0341584441
   H  31    0.0341584441


BOND ANGLES
   4    1    5   O-   Cl   O2    179.974
   4    1    6   O-   Cl   O2     90.000
   4    1    7   O-   Cl   O2     90.000
   5    1    6   O2   Cl   O2     90.000
   5    1    7   O2   Cl   O2     90.000
   6    1    7   O2   Cl   O2    179.974
  13    2   14   C3   O3   C2    120.001
   9    8   10   C3  N3+   C3    179.974
   9    8   11   C3  N3+   C3     90.000
   9    8   12   C3  N3+   C3     90.000
  10    8   11   C3  N3+   C3     89.997
  10    8   12   C3  N3+   C3     90.003
  11    8   12   C3  N3+   C3    179.974
   8    9   13  N3+   C3   C3    119.999
   8    9   16  N3+   C3   HC    159.996
   8    9   17  N3+   C3   HC     80.006
  13    9   16   C3   C3   HC     80.006
  13    9   17   C3   C3   HC    159.996
  16    9   17   HC   C3   HC     79.990
   8   10   18  N3+   C3   HC     89.999
   8   10   19  N3+   C3   HC    179.974
   8   10   20  N3+   C3   HC     89.996
  18   10   19   HC   C3   HC     90.005
  18   10   20   HC   C3   HC    179.974
  19   10   20   HC   C3   HC     90.000
   8   11   21  N3+   C3   HC     90.001
   8   11   22  N3+   C3   HC    179.974
   8   11   23  N3+   C3   HC     90.004
  21   11   22   HC   C3   HC     89.995
  21   11   23   HC   C3   HC    179.974
  22   11   23   HC   C3   HC     90.000
   8   12   24  N3+   C3   HC     89.996
   8   12   25  N3+   C3   HC    179.974
   8   12   26  N3+   C3   HC     89.999
  24   12   25   HC   C3   HC     90.000
  24   12   26   HC   C3   HC    179.974
  25   12   26   HC   C3   HC     90.005
   2   13    9   O3   C3   C3    119.999
   2   13   27   O3   C3   HC    160.002
   2   13   28   O3   C3   HC     80.000
   9   13   27   C3   C3   HC     80.000
   9   13   28   C3   C3   HC    160.002
  27   13   28   HC   C3   HC     80.002
   2   14    3   O3   C2   O2    119.998
   2   14   15   O3   C2   C3    120.001
   3   14   15   O2   C2   C3    120.001
  14   15   29   C2   C3   HC     90.001
  14   15   30   C2   C3   HC    179.974
  14   15   31   C2   C3   HC     90.004
  29   15   30   HC   C3   HC     90.000
  29   15   31   HC   C3   HC    179.974
  30   15   31   HC   C3   HC     89.995


TORSION ANGLES
  14    2   13    9    179.974
  14    2   13   27      0.026
  14    2   13   28      0.026
  13    2   14    3      0.026
  13    2   14   15    179.974
  10    8    9   13    179.974
  10    8    9   16      0.026
  10    8    9   17      0.026
  11    8    9   13    179.974
  11    8    9   16      0.026
  11    8    9   17      0.026
  12    8    9   13      0.026
  12    8    9   16    179.974
  12    8    9   17    179.974
   9    8   10   18      0.026
   9    8   10   19    179.974
   9    8   10   20    179.974
  11    8   10   18      0.026
  11    8   10   19    179.974
  11    8   10   20    179.974
  12    8   10   18    179.974
  12    8   10   19      0.026
  12    8   10   20      0.026
   9    8   11   21      0.026
   9    8   11   22      0.026
   9    8   11   23    179.974
  10    8   11   21    179.974
  10    8   11   22    179.974
  10    8   11   23      0.026
  12    8   11   21      0.026
  12    8   11   22      0.026
  12    8   11   23    179.974
   9    8   12   24    179.974
   9    8   12   25    179.974
   9    8   12   26      0.026
  10    8   12   24      0.026
  10    8   12   25      0.026
  10    8   12   26    179.974
  11    8   12   24    179.974
  11    8   12   25    179.974
  11    8   12   26      0.026
   8    9   13    2    179.974
   8    9   13   27      0.026
   8    9   13   28      0.026
  16    9   13    2      0.026
  16    9   13   27    179.974
  16    9   13   28    179.974
  17    9   13    2      0.026
  17    9   13   27    179.974
  17    9   13   28    179.974
   2   14   15   29    179.974
   2   14   15   30      0.026
   2   14   15   31      0.026
   3   14   15   29      0.026
   3   14   15   30    179.974
   3   14   15   31    179.974