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disodium 2-amino-5-[(4-amino-3-sulfonatophenyl)(4-imino-3-sulfo-2,5-cyclohexadien-1-ylidene)methyl]-3-methylbenzenesulfonate

disodium 2-amino-5-[(4-amino-3-sulfonatophenyl)(4-imino-3-sulfo-2,5-cyclohexadien-1-ylidene)methyl]-3-methylbenzenesulfonate ID: BBC/418
CAS:3244-88-0
Supplier:Aronis

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SMILES:C1(=C/C(=C(\c2cc(S(=O)(=O)[O-])c(c(c2)C)N)/c2cc(S(=O)(=O)[O-])c(cc2)N)/C=CC1=N)S(=O)(=O)O.[Na+].[Na+]	
FORMULA: C20H17N3Na2O9S3
MASS: 585.5382
EXACT MASS: 584.9922307
INTERATOMIC DISTANCES

              C   1      S   2      S   3      S   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   S   2    7.4158     0.0000 
   S   3    1.3401     7.9756     0.0000 
   S   4    6.6599     7.9872     7.9998     0.0000 
   C   5    6.1035     1.3334     6.6422     7.4176     0.0000 
   C   6    2.3206     5.7994     3.5378     4.7900     4.6111     0.0000 
   C   7    6.0907     6.6485     7.4070     1.3388     6.0966     3.9688 
   C   8    1.3459     6.0913     2.3179     6.0920     4.7907     1.3320 
   C   9    3.5299     4.6240     4.6187     4.5922     3.5403     1.3208 
   C  10    3.9878     3.5338     4.7853     5.7949     2.3195     2.2916 
   C  11    4.6153     4.8111     5.8064     3.5115     4.0101     2.2947 
   C  12    5.3463     2.2916     6.1101     6.1045     1.3292     3.5338 
   C  13    5.8137     2.2886     6.0960     8.3058     1.3077     4.8020 
   C  14    4.8084     6.1100     6.1136     2.2962     5.3400     2.6583 
   C  15    1.3351     8.3128     2.3334     6.0939     7.0442     2.6670 
   C  16    2.6675     6.9063     4.0074     3.9924     5.7945     1.3189 
   C  17    4.6048     3.5181     4.7780     8.0810     2.2935     3.9822 
   C  18    2.3086     8.0985     3.5415     4.7996     6.9199     2.3088 
   C  19    3.5338     3.9878     3.9878     6.9257     2.6545     2.6762 
   O  20    8.7612     1.3586     9.3342     8.7500     2.6920     7.0677 
   O  21    7.4302     9.3162     8.7598     1.3292     8.7356     5.8045 
   C  22    7.0512     6.0927     8.3217     2.3152     5.8031     4.7907 
   O  23    7.7341     1.3085     8.0854     9.1467     1.8680     6.4398 
   O  24    7.3337     1.3335     8.0951     6.8679     1.8946     5.4128 
   O  25    1.8615     9.1475     1.3378     8.0863     7.8190     4.1468 
   O  26    1.8909     6.8529     1.3257     8.0975     5.5267     3.3415 
   O  27    7.8429     8.0866     9.1768     1.3388     7.7289     5.8214 
   O  28    5.5776     8.1198     6.9119     1.3123     7.3541     3.9736 
   N  29    2.2981     9.5901     2.6909     7.0267     8.3045     3.9880 
   C  30    5.8166     3.9931     6.9270     3.9941     3.5312     3.5220 
   O  31    2.6525     8.7380     1.3130     9.3124     7.4170     4.8083 
   C  32    6.9270     4.8245     8.1071     3.5007     4.6420     4.6064 
   N  33    6.9093     2.6561     7.0168     9.5873     2.2878     6.0897 
   N  34    8.3131     7.0470     9.6022     2.6544     6.9257     6.0855 
  Na  35    8.7202     2.0606     9.4885     7.6171     3.1212     6.7503 
  Na  36    9.4086    10.8407    10.7332     3.0982    10.4090     7.7836 
   C  37    4.7959     4.6051     4.5877     9.2135     3.5082     4.7971 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    5.3008     0.0000 
   C   9    3.4902     2.3008     0.0000 
   C  10    4.5922     2.6420     1.3388     0.0000 
   C  11    2.2836     3.5121     1.3212     2.3086     0.0000 
   C  12    4.7929     4.0005     2.3324     1.3585     2.6812     0.0000 
   C  13    7.0246     4.6112     4.0090     2.6703     4.8037     2.2961 
   C  14    1.3106     3.9903     2.2960     3.5237     1.3298     4.0110 
   C  15    5.7839     2.3131     3.9878     4.7875     4.7917     6.1157 
   C  16    3.5040     2.2960     2.2824     3.4996     2.6459     4.6147 
   C  17    6.8882     3.5059     3.5252     2.2959     4.6045     2.6590 
   C  18    4.5994     2.6642     3.5136     4.6004     3.9878     5.8188 
   C  19    5.7971     2.3088     2.3334     1.3365     3.5374     2.3206 
   O  20    7.4275     7.4304     5.8405     4.8390     5.8385     3.5339 
   O  21    2.6679     7.0490     5.7895     7.0405     4.7918     7.4176 
   C  22    1.3460     6.0908     3.9781     4.7933     2.6569     4.6046 
   O  23    7.8109     6.4751     5.4066     4.1568     5.8291     3.1640 
   O  24    5.5387     5.9881     4.1234     3.3481     3.9638     1.9932 
   O  25    7.7051     3.1814     5.3879     5.8061     6.4311     7.1603 
   O  26    7.3074     2.0128     4.1164     3.9337     5.4111     5.1731 
   O  27    1.8933     7.1500     5.3796     6.4367     4.1390     6.4773 
   O  28    1.8846     5.1933     4.1211     5.4326     3.3461     6.0261 
   N  29    6.8880     3.5221     5.3088     6.0790     6.0810     7.4180 
   C  30    2.6554     4.6091     2.3085     2.6696     1.3460     2.3084 
   O  31    8.7112     3.5327     5.8119     5.8003     7.0447     7.0664 
   C  32    2.2870     5.7990     3.5216     4.0095     2.3117     3.5391 
   N  33    8.2908     5.7862     5.3307     3.9920     6.0992     3.5086 
   N  34    2.3117     7.3974     5.3072     6.0962     3.9860     5.7997 
  Na  35    6.3368     7.3754     5.4424     4.7384     5.1051     3.3861 
  Na  36    4.3383     9.0379     7.6877     8.8895     6.5946     9.1209 
   C  37    8.0748     3.9859     4.6212     3.5170     5.8017     3.9945 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.1044     0.0000 
   C  15    6.9243     4.6076     0.0000 
   C  16    6.0909     2.3008     2.3069     0.0000 
   C  17    1.3460     5.7960     5.7935     5.3011     0.0000 
   C  18    7.0481     3.5220     1.3248     1.3419     6.0882     0.0000 
   C  19    2.3025     4.6295     4.6219     3.9951     1.3060     4.8111 
   O  20    3.5301     7.0772     9.6265     8.1135     4.8227     9.3468 
   O  21    9.5953     3.5168     6.6663     4.8148     9.3078     5.3415 
   C  22    6.9007     2.3085     6.9161     4.6092     7.0245     5.8081 
   O  23    1.9971     7.1547     8.7734     7.6504     3.3406     8.7435 
   O  24    3.1753     5.1797     8.0499     6.3504     4.1500     7.6300 
   O  25    7.3651     6.4742     2.0013     4.2012     6.0677     3.3235 
   O  26    4.8594     5.9977     3.2026     4.2098     3.5214     4.1610 
   O  27    8.7585     3.1779     7.3688     5.1890     8.7268     6.0945 
   O  28    8.0694     2.0189     4.8835     2.9507     7.6383     3.5673 
   N  29    8.0985     5.7866     1.3210     3.5142     6.9028     2.2886 
   C  30    4.6045     2.3188     6.1057     3.9919     4.7908     5.3338 
   O  31    6.6798     7.4133     3.5180     5.3200     5.3338     4.7908 
   C  32    5.8125     2.6584     7.0401     4.7893     6.1050     6.0978 
   N  33    1.3219     7.4098     8.0879     7.3899     2.3045     8.3027 
   N  34    8.0860     3.5136     8.0860     5.7917     8.2973     6.9111 
  Na  35    4.2970     6.2104     9.4040     7.6151     5.4147     8.9209 
  Na  36   11.3629     5.3923     8.5965     6.8047    11.1782     7.2747 
   C  37    2.3165     6.9173     6.0978     6.0847     1.3356     6.6500 

              C  19      O  20      O  21      C  22      O  23      O  24
              ------------------------------------------------------------------
   C  19    0.0000 
   O  20    5.3464     0.0000 
   O  21    8.1133    10.0661     0.0000 
   C  22    6.1041     6.6655     3.5226     0.0000 
   O  23    4.2007     1.8779    10.4741     7.3437     0.0000 
   O  24    4.2127     1.9034     8.1899     4.8540     2.6420     0.0000 
   O  25    5.1796    10.5034     8.6628     8.7656     9.3411     9.1530 
   O  26    2.9086     8.2057     9.0172     8.0427     6.8564     7.1137 
   O  27    7.6726     8.6602     1.8802     2.0014     9.3257     6.8554 
   O  28    6.3972     9.0451     1.8642     3.1973     9.1736     7.1419 
   N  29    5.8046    10.9145     7.4134     8.0858     9.9936     9.3631 
   C  30    4.0059     4.8197     5.3231     2.2961     5.1716     2.9171 
   O  31    4.8104    10.0860    10.0581     9.5990     8.6716     9.0147 
   C  32    5.3459     5.3672     4.7702     1.2983     6.0938     3.5647 
   N  33    3.5004     3.5371    10.8865     8.0801     1.6671     3.8689 
   N  34    7.4162     7.4307     3.4986     1.3292     8.3364     5.7446 
  Na  35    5.5884     1.5299     8.9032     5.4148     3.1510     1.3939 
  Na  36   10.0208    11.4355     1.9910     4.7741    12.0618     9.6252 
   C  37    2.2878     5.8203    10.3951     8.3005     4.1187     5.3994 

              O  25      O  26      O  27      O  28      N  29      C  30
              ------------------------------------------------------------------
   O  25    0.0000 
   O  26    2.6633     0.0000 
   O  27    9.3474     9.1623     0.0000 
   O  28    6.8847     7.1540     2.6511     0.0000 
   N  29    1.6617     3.8875     8.3432     5.7496     0.0000 
   C  30    7.6632     6.3586     4.1979     4.2315     7.4063     0.0000 
   O  31    1.8636     1.9020    10.4887     8.2158     3.5167     8.1078 
   C  32    8.7376     7.6286     3.2965     4.1457     8.2970     1.3401 
   N  33    8.3300     5.7181     9.9827     9.3846     9.2073     5.7944 
   N  34    9.9842     9.3617     1.6275     3.8562     9.1997     3.5163 
  Na  35   10.5444     8.4948     7.3742     8.0792    10.7214     3.8917 
  Na  36   10.5810    11.0081     2.7753     3.8547     9.2555     6.8987 
   C  37    5.9253     3.2620     9.9406     8.6567     7.0377     6.0976 

              O  31      C  32      N  33      N  34     Na  35     Na  36
              ------------------------------------------------------------------
   O  31    0.0000 
   C  32    9.3270     0.0000 
   N  33    7.4165     6.9298     0.0000 
   N  34   10.8894     2.2836     9.2135     0.0000 
  Na  35   10.3967     4.1353     4.6910     6.0434     0.0000 
  Na  36   12.0257     6.0710    12.6253     4.1855    10.1378     0.0000 
   C  37    4.8126     7.4216     2.6545     9.5891     6.5971    12.3083 

              C  37
              -----------
   C  37    0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   S   2    0.0000000000
   S   3    0.0000000000
   S   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  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
   O  20   -1.0000000000
   O  21   -1.0000000000
   C  22    0.0000000000
   O  23    0.0000000000
   O  24    0.0000000000
   O  25    0.0000000000
   O  26    0.0000000000
   O  27    0.0000000000
   O  28    0.0000000000
   N  29    0.0000000000
   C  30    0.0000000000
   O  31    0.0000000000
   C  32    0.0000000000
   N  33    0.0000000000
   N  34    0.0000000000
  Na  35    0.0000000000
  Na  36    0.0000000000
   C  37    0.0000000000


BOND ANGLES
   3    1    8  Sac   C2   C2    119.302
   3    1   15  Sac   C2   C2    121.439
   8    1   15   C2   C2   C2    119.259
   5    2   20  Car  Sac   O-    179.483
   5    2   23  Car  Sac   O2     89.990
   5    2   24  Car  Sac   O2     90.537
  20    2   23   O-  Sac   O2     89.493
  20    2   24   O-  Sac   O2     89.980
  23    2   24   O2  Sac   O2    179.473
   1    3   25   C2  Sac   O2     88.074
   1    3   26   C2  Sac   O2     90.357
   1    3   31   C2  Sac   O3    177.407
  25    3   26   O2  Sac   O2    178.431
  25    3   31   O2  Sac   O3     89.333
  26    3   31   O2  Sac   O3     92.236
   7    4   21  Car  Sac   O-    179.618
   7    4   27  Car  Sac   O2     90.000
   7    4   28  Car  Sac   O2     90.607
  21    4   27   O-  Sac   O2     89.618
  21    4   28   O-  Sac   O2     89.776
  27    4   28   O2  Sac   O2    179.393
   2    5   12  Sac  Car  Car    118.791
   2    5   13  Sac  Car  Car    120.115
  12    5   13  Car  Car  Car    121.094
   8    6    9   C2   C2   C2    120.298
   8    6   16   C2   C2   C2    120.025
   9    6   16   C2   C2   C2    119.677
   4    7   14  Sac  Car  Car    120.154
   4    7   22  Sac  Car  Car    119.169
  14    7   22  Car  Car  Car    120.678
   1    8    6   C2   C2   C2    120.126
   6    9   10   C2   C2  Car    119.000
   6    9   11   C2   C2  Car    120.575
  10    9   11  Car   C2  Car    120.425
   9   10   12   C2  Car  Car    119.695
   9   10   19   C2  Car  Car    121.436
  12   10   19  Car  Car  Car    118.870
   9   11   14   C2  Car  Car    120.012
   9   11   30   C2  Car  Car    119.871
  14   11   30  Car  Car  Car    120.118
   5   12   10  Car  Car  Car    119.308
  17   13   33  Car  Car  Npl    119.489
   5   13   17  Car  Car  Car    119.588
   5   13   33  Car  Car  Npl    120.924
   7   14   11  Car  Car  Car    119.737
   1   15   18   C2   C2   C2    120.432
   1   15   29   C2   C2   N2    119.811
  18   15   29   C2   C2   N2    119.757
   6   16   18   C2   C2   C2    120.385
  13   17   19  Car  Car  Car    120.493
  13   17   37  Car  Car   C3    119.502
  19   17   37  Car  Car   C3    120.005
  15   18   16   C2   C2   C2    119.774
  10   19   17  Car  Car  Car    120.647
  32   22   34  Car  Car  Npl    120.706
   7   22   32  Car  Car  Car    119.727
   7   22   34  Car  Car  Npl    119.567
  11   30   32  Car  Car  Car    118.770
  22   32   30  Car  Car  Car    120.971


TORSION ANGLES
  20    2    5   12    179.974
  20    2    5   13      0.026
  23    2    5   12    179.974
  23    2    5   13      0.026
  24    2    5   12      0.026
  24    2    5   13    179.974
  25    3    1    8    179.974
  25    3    1   15      0.026
  26    3    1    8      0.026
  26    3    1   15    179.974
  31    3    1    8    179.974
  31    3    1   15      0.026
  21    4    7   14    179.974
  21    4    7   22      0.026
  27    4    7   14    179.974
  27    4    7   22      0.026
  28    4    7   14      0.026
  28    4    7   22    179.974
   2    5   12   10    179.974
  13    5   12   10      0.026
   9    6    8    1    179.974
  16    6    8    1      0.026
   4    7   14   11    179.974
  22    7   14   11      0.026
   6    8    1    3    179.974
   6    8    1   15      0.026
  10    9    6    8      0.026
  10    9    6   16    179.974
  11    9    6    8    179.974
  11    9    6   16      0.026
  12   10    9    6    179.974
  12   10    9   11      0.026
  19   10    9    6      0.026
  19   10    9   11    179.974
  14   11    9    6      0.026
  14   11    9   10    179.974
  30   11    9    6    179.974
  30   11    9   10      0.026
   5   12   10    9    179.974
   5   12   10   19      0.026
  33   13   17   19    179.974
  33   13   17   37      0.026
   5   13   17   19      0.026
   5   13   17   37    179.974
   7   14   11    9    179.974
   7   14   11   30      0.026
  18   15    1    3    179.974
  18   15    1    8      0.026
  29   15    1    3      0.026
  29   15    1    8    179.974
   6   16   18   15      0.026
  13   17   19   10      0.026
  37   17   19   10    179.974
  16   18   15    1      0.026
  16   18   15   29    179.974
  17   19   10    9    179.974
  17   19   10   12      0.026
  34   22   32   30    179.974
   7   22   32   30      0.026
  32   30   11    9    179.974
  32   30   11   14      0.026
  22   32   30   11      0.026
  18   16    6    8      0.026
  18   16    6    9    179.974
  32   22    7    4    179.974
  32   22    7   14      0.026
  34   22    7    4      0.026
  34   22    7   14    179.974
  17   13    5    2    179.974
  17   13    5   12      0.026
  33   13    5    2      0.026
  33   13    5   12    179.974