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6-Amidino-2-naphthol methanesulfonate
6-Amidino-2-naphthol methanesulfonate ID: API-30921
CAS:82957-06-0
Supplier:APIchem

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SMILES:c1c(ccc2cc(ccc12)C(=N)N)OS(=O)(=O)C	ChemMol.com
FORMULA: C12H12N2O3S
MASS: 264.3003
EXACT MASS: 264.0568633
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5230     0.0000 
   C   3    2.6379     1.5230     0.0000 
   C   4    3.0460     2.6379     1.5230     0.0000 
   C   5    2.6379     3.0460     2.6379     1.5230     0.0000 
   C   6    4.0295     4.5690     4.0295     2.6380     1.5230     0.0000 
   C   7    4.5690     5.4912     5.2758     4.0295     2.6379     1.5230 
   C   8    4.0295     5.2758     5.4912     4.5690     3.0460     2.6379 
   C   9    2.6380     4.0295     4.5690     4.0295     2.6379     3.0460 
   C  10    1.5230     2.6379     3.0460     2.6379     1.5230     2.6379 
   C  11    6.0921     6.9793     6.6386     5.2759     4.0295     2.6379 
   N  12    6.9793     8.0589     7.9137     6.6386     5.2758     4.0294 
   N  13    6.9793     7.6150     6.9793     5.4913     4.5690     3.0460 
   C  14    5.4912     4.0295     4.0295     5.4912     6.6386     8.0590 
   S  15    4.0294     2.6379     3.0460     4.5689     5.4912     6.9793 
   O  16    3.8129     2.2936     1.8875     3.3380     4.5189     5.9127 
   O  17    4.7511     3.6463     4.4308     5.9369     6.6727     8.1914 
   O  18    2.6379     1.5230     2.6379     4.0295     4.5690     6.0921 

              C   7      C   8      C   9      C  10      C  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.5230     0.0000 
   C   9    2.6379     1.5230     0.0000 
   C  10    3.0460     2.6379     1.5230     0.0000 
   C  11    1.5230     2.6379     4.0295     4.5690     0.0000 
   N  12    2.6379     3.0460     4.5689     5.4912     1.5230     0.0000 
   N  13    2.6379     4.0295     5.2758     5.4913     1.5230     2.6379 
   C  14    9.2641     9.2641     8.0590     6.6386    10.6610    11.8950 
   S  15    8.0589     7.9137     6.6386     5.2758     9.5111    10.6609 
   O  16    7.1551     7.2728     6.1932     4.7030     8.5260     9.7922 
   O  17    9.1288     8.7749     7.3774     6.1797    10.6240    11.6646 
   O  18    6.9793     6.6386     5.2759     4.0295     8.4798     9.5111 

              N  13      C  14      S  15      O  16      O  17      O  18
              ------------------------------------------------------------------
   N  13    0.0000 
   C  14   10.9826     0.0000 
   S  15    9.9870     1.5230     0.0000 
   O  16    8.8291     2.1539     1.5230     0.0000 
   O  17   11.2323     2.1538     1.5230     3.0460     0.0000 
   O  18    9.1381     3.0460     1.5230     2.1539     2.1538     0.0000 




ATOMIC CHARGES
   C   1    0.0398366471
   C   2    0.1732216470
   C   3    0.0398378991
   C   4    0.0032104075
   C   5    0.0004522876
   C   6    0.0079949256
   C   7    0.0974774834
   C   8    0.0079936745
   C   9    0.0003560118
   C  10    0.0031141346
   C  11    0.4766083988
   N  12    0.2047061673
   N  13    0.2047061673
   C  14    0.2230246618
   S  15    0.1337029492
   O  16   -0.1359878539
   O  17   -0.1359878539
   O  18   -0.3442677549


BOND ANGLES
   2    1   10  Car  Car  Car    120.000
   1    2    3  Car  Car  Car    120.001
   1    2   18  Car  Car   O3    120.000
   3    2   18  Car  Car   O3    119.999
   2    3    4  Car  Car  Car    120.001
   3    4    5  Car  Car  Car    120.000
   4    5    6  Car  Car  Car    120.002
   4    5   10  Car  Car  Car    119.999
   6    5   10  Car  Car  Car    119.999
   5    6    7  Car  Car  Car    120.000
   6    7    8  Car  Car  Car    120.001
   6    7   11  Car  Car   C2    120.000
   8    7   11  Car  Car   C2    119.999
   7    8    9  Car  Car  Car    120.001
   8    9   10  Car  Car  Car    120.000
   1   10    9  Car  Car  Car    120.002
   5   10    9  Car  Car  Car    119.999
   1   10    5  Car  Car  Car    119.999
  12   11   13  Ng+   C2  Ng+    120.001
   7   11   12  Car   C2  Ng+    120.000
   7   11   13  Car   C2  Ng+    119.999
  16   15   17   O2  So2   O2    179.974
  16   15   18   O2  So2   O3     90.002
  14   15   16   C3  So2   O2     90.000
  17   15   18   O2  So2   O3     90.000
  14   15   17   C3  So2   O2     89.998
  14   15   18   C3  So2   O3    179.974
   2   18   15  Car   O3  So2    120.000


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