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1-Propylpyridinium bromide
1-Propylpyridinium bromide ID: API-42695
CAS:873-71-2
Supplier:APIchem

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SMILES:[n+]1(CCC)ccccc1	ChemMol.com
FORMULA: C8H12N+
MASS: 122.1876
EXACT MASS: 122.0969744
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    1.7320     1.0000     0.0000 
   C   4    2.6457     1.7320     1.0000     0.0000 
   C   5    1.0000     1.7320     2.6457     3.4641     0.0000 
   C   6    1.0000     1.7320     2.0000     3.0000     1.7320     0.0000 
   C   7    1.7320     2.6457     3.4641     4.3589     1.0000     2.0000 
   C   8    1.7320     2.6457     3.0000     4.0000     2.0000     1.0000 
   C   9    2.0000     3.0000     3.6055     4.5826     1.7320     1.7320 
   H  10    1.5967     0.6200     1.0813     1.4156     2.1828     2.3451 
   H  11    1.0812     0.6200     1.5968     2.1829     1.4155     2.0295 
   H  12    1.4155     1.0812     0.6200     1.5967     2.4059     1.4332 
   H  13    2.1829     1.5968     0.6200     1.0812     3.1512     2.1944 
   H  14    2.9083     2.1114     1.1766     0.6200     3.8121     3.0634 
   H  15    3.2380     2.2901     1.6200     0.6200     4.0130     3.6200 
   H  16    2.5121     1.5200     1.1766     0.6200     3.1995     3.0634 
   H  17    1.4158     1.8397     2.8292     3.5192     0.6201     2.2901 
   H  18    1.4157     1.8396     1.7732     2.7431     2.2900     0.6200 
   H  19    2.2901     3.1408     4.0130     4.8708     1.4158     2.6200 
   H  20    2.2900     3.1407     3.3533     4.3433     2.6199     1.4158 
   H  21    2.6200     3.6200     4.2100     5.1927     2.2901     2.2901 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     1.0000     0.0000 
   H  10    3.1512     3.2657     3.5889     0.0000 
   H  11    2.4059     2.8113     2.9561     0.7971     0.0000 
   H  12    3.1021     2.4267     3.1102     1.4515     1.6888     0.0000 
   H  13    3.8917     3.1671     3.8982     1.6889     2.2064     0.7971 
   H  14    4.6402     4.0478     4.7390     1.9301     2.6421     1.6343 
   H  15    4.9340     4.6200     5.1927     1.8777     2.6726     2.2128 
   H  16    4.1517     4.0478     4.5067     1.0254     1.8217     1.7880 
   H  17    1.4158     2.6200     2.2901     2.1355     1.3414     2.7169 
   H  18    2.6199     1.4158     2.2900     2.3980     2.2859     1.1541 
   H  19    0.6201     2.2901     1.4158     3.5955     2.8161     3.6870 
   H  20    2.2900     0.6200     1.4157     3.7574     3.3700     2.7467 
   H  21    1.4158     1.4158     0.6200     4.2079     3.5650     3.6980 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.8923     0.0000 
   H  15    1.6309     0.8768     0.0000 
   H  16    1.5201     1.2400     0.8768     0.0000 
   H  17    3.3947     3.9475     4.0130     3.1552     0.0000 
   H  18    1.7992     2.6913     3.3533     2.9282     2.8059     0.0000 
   H  19    4.4691     5.1887     5.4271     4.6147     1.6200     3.2400 
   H  20    3.4185     4.3108     4.9591     4.4626     3.2400     1.6200 
   H  21    4.4781     5.3313     5.8050     5.1259     2.8059     2.8059 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    2.8059     0.0000 
   H  21    1.6200     1.6199     0.0000 



ATOMIC CHARGES
   N   1   -0.2038137509
   C   2    0.1502253000
   C   3    0.0040975031
   C   4   -0.0595203992
   C   5    0.1712121135
   C   6    0.1712121135
   C   7    0.0021142362
   C   8    0.0021142362
   C   9   -0.0505942263
   H  10    0.1030167246
   H  11    0.1030167246
   H  12    0.0323714297
   H  13    0.0323714297
   H  14    0.0231771820
   H  15    0.0231771820
   H  16    0.0231771820
   H  17    0.1375976373
   H  18    0.1375976373
   H  19    0.0676593908
   H  20    0.0676593908
   H  21    0.0621309631


BOND ANGLES
   2    1    5   C3  Nar  Car    120.001
   2    1    6   C3  Nar  Car    120.001
   5    1    6  Car  Nar  Car    119.999
   1    2    3  Nar   C3   C3    120.001
   1    2   10  Nar   C3   HC    159.996
   1    2   11  Nar   C3   HC     79.997
   3    2   10   C3   C3   HC     80.004
   3    2   11   C3   C3   HC    160.002
  10    2   11   HC   C3   HC     79.999
   2    3    4   C3   C3   C3    120.001
   2    3   12   C3   C3   HC     79.995
   2    3   13   C3   C3   HC    160.002
   4    3   12   C3   C3   HC    160.004
   4    3   13   C3   C3   HC     79.997
  12    3   13   HC   C3   HC     80.007
   3    4   14   C3   C3   HC     90.000
   3    4   15   C3   C3   HC    179.974
   3    4   16   C3   C3   HC     90.000
  14    4   15   HC   C3   HC     90.000
  14    4   16   HC   C3   HC    179.974
  15    4   16   HC   C3   HC     90.000
   1    5    7  Nar  Car  Car    120.001
   1    5   17  Nar  Car   HC    120.002
   7    5   17  Car  Car   HC    119.997
   1    6    8  Nar  Car  Car    120.001
   1    6   18  Nar  Car   HC    119.998
   8    6   18  Car  Car   HC    120.002
   5    7    9  Car  Car  Car    120.001
   5    7   19  Car  Car   HC    119.997
   9    7   19  Car  Car   HC    120.002
   6    8    9  Car  Car  Car    120.001
   6    8   20  Car  Car   HC    120.002
   9    8   20  Car  Car   HC    119.998
   7    9    8  Car  Car  Car    119.999
   7    9   21  Car  Car   HC    120.001
   8    9   21  Car  Car   HC    120.001


TORSION ANGLES
   5    1    2    3    179.974
   5    1    2   10      0.026
   5    1    2   11      0.026
   6    1    2    3      0.026
   6    1    2   10    179.974
   6    1    2   11    179.974
   2    1    5    7    179.974
   2    1    5   17      0.026
   6    1    5    7      0.026
   6    1    5   17    179.974
   2    1    6    8    179.974
   2    1    6   18      0.026
   5    1    6    8      0.026
   5    1    6   18    179.974
   1    2    3    4    179.974
   1    2    3   12      0.026
   1    2    3   13      0.026
  10    2    3    4      0.026
  10    2    3   12    179.974
  10    2    3   13    179.974
  11    2    3    4      0.026
  11    2    3   12    179.974
  11    2    3   13    179.974
   2    3    4   14    179.974
   2    3    4   15    180.000
   2    3    4   16      0.026
  12    3    4   14      0.026
  12    3    4   15    180.000
  12    3    4   16    179.974
  13    3    4   14      0.026
  13    3    4   15    180.000
  13    3    4   16    179.974
   1    5    7    9      0.026
   1    5    7   19    179.974
  17    5    7    9    179.974
  17    5    7   19      0.026
   1    6    8    9      0.026
   1    6    8   20    179.974
  18    6    8    9    179.974
  18    6    8   20      0.026
   5    7    9    8      0.026
   5    7    9   21    179.974
  19    7    9    8    179.974
  19    7    9   21      0.026
   6    8    9    7      0.026
   6    8    9   21    179.974
  20    8    9    7    179.974
  20    8    9   21      0.026