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Sodium 3-(1-naphthylamino)propanesulfonate
Sodium 3-(1-naphthylamino)propanesulfonate ID: API-28782
CAS:104484-71-1
Supplier:APIchem

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SMILES:S(=O)(=O)([O-])CCCNc1c2c(ccc1)cccc2.[Na+]	ChemMol.com
FORMULA: C13H14NNaO3S
MASS: 287.3099
EXACT MASS: 287.0592086
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    1.2471     0.0000 
   O   3    1.2471     1.7637     0.0000 
   O   4    1.2507     1.7677     2.4978     0.0000 
   C   5    6.4958     7.6007     5.9692     7.2027     0.0000 
   C   6    5.4485     6.6110     5.0818     6.0549     1.2507     0.0000 
   C   7    1.2507     2.4978     1.7647     1.7687     5.4485     4.3292 
   C   8    7.6007     8.7440     7.1559     8.2128     1.2471     2.1625 
   N   9    4.3333     5.4485     3.8621     5.0753     2.1625     1.2471 
  Na  10    2.1667     1.2543     2.9930     1.8842     8.6625     7.6049 
   C  11    2.1625     3.3014     1.8785     2.9906     4.3333     3.3096 
   C  12    6.9603     8.1943     6.8758     7.2604     2.5000     2.1654 
   C  13    3.3054     4.5020     3.1262     3.8978     3.3096     2.1667 
   C  14    5.7281     6.9564     5.6256     6.0892     2.1654     1.2500 
   C  15    6.6150     7.6007     5.8733     7.4933     1.2500     2.1654 
   C  16    7.8036     9.0081     7.5518     8.2381     2.1634     2.4978 
   C  17    8.6583     9.7575     8.1055     9.3463     2.1625     3.3054 
   C  18    7.8036     8.7440     6.9954     8.7173     2.1634     3.3055 
   C  19    8.7481     9.7575     8.0351     9.5720     2.4978     3.7484 

              C   7      C   8      N   9     Na  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    6.4917     0.0000 
   N   9    3.3096     3.3014     0.0000 
  Na  10    3.3096     9.7617     6.5000     0.0000 
   C  11    1.2471     5.4485     2.1708     4.3292     0.0000 
   C  12    5.7281     2.1634     3.3055     9.0160     5.0027     0.0000 
   C  13    2.1625     4.3292     1.2543     5.4485     1.2507     3.7521 
   C  14    4.5060     2.4978     2.1634     7.8077     3.7521     1.2507 
   C  15    5.7281     2.1634     2.4978     8.7522     4.5100     3.7500 
   C  16    6.6110     1.2500     3.7449     9.9205     5.7281     1.2471 
   C  17    7.6007     1.2507     4.3250    10.8250     6.4958     3.3055 
   C  18    6.9564     2.5000     3.7449     9.9205     5.7281     4.5061 
   C  19    7.8036     2.1654     4.5020    10.8969     6.6150     4.3288 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.5014     0.0000 
   C  15    3.7521     3.3074     0.0000 
   C  16    4.5060     2.1625     3.3061     0.0000 
   C  17    5.4485     3.7484     2.4978     2.1654     0.0000 
   C  18    4.9992     4.3288     1.2471     3.7500     2.1654     0.0000 
   C  19    5.7281     4.5056     2.1625     3.3074     1.2500     1.2507 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   S   1    0.0000000000
   O   2   -0.3300000000
   O   3   -0.3300000000
   O   4   -0.3300000000
   C   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   N   9    0.0000000000
  Na  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000
   C  19    0.0000000000


BOND ANGLES
   2    1    3   O-  Sac   O2     90.000
   2    1    4   O-  Sac   O2     90.094
   2    1    7   O-  Sac   C3    179.906
   3    1    4   O2  Sac   O2    179.906
   3    1    7   O2  Sac   C3     89.906
   4    1    7   O2  Sac   C3     90.000
   6    5    8  Car  Car  Car    119.941
   6    5   15  Car  Car  Car    119.982
   8    5   15  Car  Car  Car    120.077
   5    6    9  Car  Car  Npl    119.941
   5    6   14  Car  Car  Car    119.982
   9    6   14  Npl  Car  Car    120.077
   1    7   11  Sac   C3   C3    119.941
   5    8   16  Car  Car  Car    120.077
   5    8   17  Car  Car  Car    119.941
  16    8   17  Car  Car  Car    119.982
   6    9   13  Car  Npl   C3    120.037
   7   11   13   C3   C3   C3    119.941
  14   12   16  Car  Car  Car    119.941
   9   13   11  Npl   C3   C3    120.131
   6   14   12  Car  Car  Car    119.982
   5   15   18  Car  Car  Car    120.077
   8   16   12  Car  Car  Car    120.077
   8   17   19  Car  Car  Car    119.982
  15   18   19  Car  Car  Car    119.941
  17   19   18  Car  Car  Car    119.982


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