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1-Ethylpyridinium chloride
1-Ethylpyridinium chloride ID: API-45494
CAS:2294-38-4
Supplier:APIchem

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SMILES:[n+]1(CC)ccccc1	ChemMol.com
FORMULA: C7H10N+
MASS: 108.1610
EXACT MASS: 108.0813243
TOTAL CHARGE: 1
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.0000     0.0000 
   C   3    1.0000     1.7320     0.0000 
   C   4    1.0000     1.7320     1.7320     0.0000 
   C   5    1.7320     1.0000     2.0000     2.6457     0.0000 
   C   6    1.7320     2.6457     1.0000     2.0000     3.0000     0.0000 
   C   7    1.7320     2.6457     2.0000     1.0000     3.4641     1.7320 
   C   8    2.0000     3.0000     1.7320     1.7320     3.6055     1.0000 
   H   9    1.5967     0.6200     2.3451     2.1828     1.0813     3.2657 
   H  10    1.0812     0.6200     2.0295     1.4155     1.5968     2.8113 
   H  11    1.4157     1.8396     0.6200     2.2900     1.7732     1.4158 
   H  12    1.4158     1.8397     2.2901     0.6201     2.8292     2.6200 
   H  13    1.5200     1.1766     1.4956     2.5121     0.6200     2.4825 
   H  14    2.2900     1.6199     2.3716     3.2379     0.6200     3.3533 
   H  15    2.1114     1.1766     2.5558     2.9083     0.6200     3.5505 
   H  16    2.2900     3.1407     1.4158     2.6199     3.3533     0.6200 
   H  17    2.2901     3.1408     2.6200     1.4158     4.0130     2.2901 
   H  18    2.6200     3.6200     2.2901     2.2901     4.2100     1.4158 

              C   7      C   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   H   9    3.1512     3.5889     0.0000 
   H  10    2.4059     2.9561     0.7971     0.0000 
   H  11    2.6199     2.2900     2.3980     2.2859     0.0000 
   H  12    1.4158     2.2901     2.1355     1.3414     2.8059     0.0000 
   H  13    3.1995     3.1879     1.5201     1.7880     1.1752     2.8250 
   H  14    4.0130     4.0601     1.6309     2.2128     2.0000     3.4457 
   H  15    3.8121     4.0750     0.8924     1.6343     2.3825     2.9659 
   H  16    2.2900     1.4157     3.7574     3.3700     1.6200     3.2400 
   H  17    0.6201     1.4158     3.5955     2.8161     3.2400     1.6200 
   H  18    1.4158     0.6200     4.2079     3.5650     2.8059     2.8059 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 
   H  15    1.2399     0.8768     0.0000 
   H  16    2.7824     3.6200     3.9390     0.0000 
   H  17    3.7870     4.5801     4.3170     2.8059     0.0000 
   H  18    3.7712     4.6468     4.6900     1.6199     1.6200     0.0000 




ATOMIC CHARGES
   N   1   -0.2040786613
   C   2    0.1476933914
   C   3    0.1712012178
   C   4    0.1712012178
   C   5   -0.0049752423
   C   6    0.0021140834
   C   7    0.0021140834
   C   8   -0.0505942276
   H   9    0.1027385733
   H  10    0.1027385733
   H  11    0.1375974861
   H  12    0.1375974861
   H  13    0.0290674250
   H  14    0.0290674250
   H  15    0.0290674250
   H  16    0.0676593902
   H  17    0.0676593902
   H  18    0.0621309631


BOND ANGLES
   2    1    3   C3  Nar  Car    120.001
   2    1    4   C3  Nar  Car    120.001
   3    1    4  Car  Nar  Car    119.999
   1    2    5  Nar   C3   C3    120.001
   1    2    9  Nar   C3   HC    159.996
   1    2   10  Nar   C3   HC     79.997
   5    2    9   C3   C3   HC     80.004
   5    2   10   C3   C3   HC    160.002
   9    2   10   HC   C3   HC     79.999
   1    3    6  Nar  Car  Car    120.001
   1    3   11  Nar  Car   HC    119.998
   6    3   11  Car  Car   HC    120.002
   1    4    7  Nar  Car  Car    120.001
   1    4   12  Nar  Car   HC    120.002
   7    4   12  Car  Car   HC    119.997
   2    5   13   C3   C3   HC     90.001
   2    5   14   C3   C3   HC    179.974
   2    5   15   C3   C3   HC     89.999
  13    5   14   HC   C3   HC     90.000
  13    5   15   HC   C3   HC    179.974
  14    5   15   HC   C3   HC     90.000
   3    6    8  Car  Car  Car    120.001
   3    6   16  Car  Car   HC    120.002
   8    6   16  Car  Car   HC    119.998
   4    7    8  Car  Car  Car    120.001
   4    7   17  Car  Car   HC    119.997
   8    7   17  Car  Car   HC    120.002
   6    8    7  Car  Car  Car    119.999
   6    8   18  Car  Car   HC    120.001
   7    8   18  Car  Car   HC    120.001


TORSION ANGLES
   3    1    2    5      0.026
   3    1    2    9    179.974
   3    1    2   10    179.974
   4    1    2    5    179.974
   4    1    2    9      0.026
   4    1    2   10      0.026
   2    1    3    6    179.974
   2    1    3   11      0.026
   4    1    3    6      0.026
   4    1    3   11    179.974
   2    1    4    7    179.974
   2    1    4   12      0.026
   3    1    4    7      0.026
   3    1    4   12    179.974
   1    2    5   13      0.026
   1    2    5   14    179.974
   1    2    5   15    179.974
   9    2    5   13    179.974
   9    2    5   14      0.026
   9    2    5   15      0.026
  10    2    5   13    179.974
  10    2    5   14      0.026
  10    2    5   15      0.026
   1    3    6    8      0.026
   1    3    6   16    179.974
  11    3    6    8    179.974
  11    3    6   16      0.026
   1    4    7    8      0.026
   1    4    7   17    179.974
  12    4    7    8    179.974
  12    4    7   17      0.026
   3    6    8    7      0.026
   3    6    8   18    179.974
  16    6    8    7    179.974
  16    6    8   18      0.026
   4    7    8    6      0.026
   4    7    8   18    179.974
  17    7    8    6    179.974
  17    7    8   18      0.026