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Pamoic acid,disodium salt
Pamoic acid,disodium salt ID: B184393
CAS:6640-22-8
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(c(c(Cc2c(c(cc3c2cccc3)C(=O)O[Na])O)c2c(c1)cccc2)O)C(=O)O[Na]	
FORMULA: C23H14Na2O6
MASS: 432.3332
EXACT MASS: 432.0585767
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    3.4509     0.0000 
   C   3    2.2500     1.3080     0.0000 
   C   4    1.2951     2.6094     1.3014     0.0000 
   C   5    2.7194     0.7500     0.7567     1.9971     0.0000 
   C   6    0.7500     2.7184     1.5001     0.7432     2.0004     0.0000 
   C   7    1.5001     1.9949     0.7500     0.7541     1.3101     0.7501 
   C   8    3.7542     0.7535     1.5043     2.7064     1.2984     3.0042 
   C   9    0.7504     3.9835     2.7073     1.5000     3.2860     1.2993 
   C  10    3.9808     0.7432     1.9863     3.2751     1.2931     3.2810 
   C  11    0.7504     3.7625     2.7013     1.9795     3.0125     1.2993 
   C  12    1.4900     3.2776     1.9849     0.7468     2.7139     1.2875 
   C  13    2.7023     1.5071     0.7541     1.5000     1.3043     1.9818 
   C  14    3.4355     1.3001     1.3014     2.2500     1.4983     2.7023 
   C  15    1.3000     3.9092     2.6012     1.2998     3.2842     1.4987 
   O  16    4.6960     1.2951     2.6032     3.9045     1.9804     3.9808 
   O  17    1.2993     4.5125     3.4347     2.5944     3.7625     1.9845 
   O  18    2.6156     1.3014     1.3001     2.2612     0.7504     2.0026 
   O  19    1.2993     2.2625     1.2931     1.2917     1.5126     0.7504 
   O  20    3.9164     1.3000     2.2560     3.4493     1.4993     3.2884 
   O  21    1.3000     3.4477     2.5923     2.2441     2.7135     1.5008 
  Na  22    4.5837     1.9800     3.0035     4.1870     2.2467     3.9888 
  Na  23    1.9857     3.9781     3.2626     2.9945     3.2761     2.2512 
   C  24    2.2404     3.4434     2.2512     1.2958     3.0079     1.9735 
   C  25    2.5944     2.2575     1.3042     1.2993     1.9922     1.9795 
   C  26    1.9752     4.5632     3.2625     1.9755     3.9726     2.2378 
   C  27    3.9662     1.9834     1.9877     2.7043     2.2487     3.2663 
   C  28    3.2651     2.7095     1.9899     1.9849     2.6042     2.6992 
   C  29    2.6895     4.1680     2.9882     1.9711     3.7449     2.5792 
   C  30    3.8937     2.6000     2.2549     2.5986     2.7066     3.2651 
   C  31    2.5875     4.6825     3.4302     2.2414     4.1777     2.6906 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.2542     0.0000 
   C   9    1.9886     4.1800     0.0000 
   C  10    2.6032     1.3000     4.5740     0.0000 
   C  11    1.9804     4.1800     1.3000     4.1882     0.0000 
   C  12    1.5008     3.2685     1.2931     3.9712     2.2404     0.0000 
   C  13    1.3014     1.2988     3.0000     2.2504     3.2663     1.9831 
   C  14    1.9859     0.7454     3.7500     1.9800     3.9662     2.7033 
   C  15    1.9900     3.9689     0.7525     4.5700     1.9865     0.7459 
   O  16    3.2761     1.5050     5.2621     0.7500     4.9305     4.5664 
   O  17    2.7013     4.9223     1.5008     4.9305     0.7500     2.6962 
   O  18    1.5071     1.9869     3.2875     1.5001     2.7194     3.0079 
   O  19    0.7396     2.7084     1.9849     2.7164     1.5000     1.9735 
   O  20    2.7138     1.9916     4.5816     0.7555     3.9874     4.1849 
   O  21    1.9768     3.9729     1.9857     3.7625     0.7504     2.6940 
  Na  22    3.4454     2.6001     5.2711     1.3001     4.5853     4.9258 
  Na  23    2.6962     4.5665     2.6000     4.1882     1.3000     3.4274 
   C  24    1.9857     3.2660     1.9768     4.1759     2.9908     0.7504 
   C  25    1.5045     1.9827     2.7023     3.0008     3.2651     1.5000 
   C  26    2.6996     4.5516     1.2918     5.2464     2.5917     1.2906 
   C  27    2.6007     1.2917     4.1746     2.5917     4.5591     3.0000 
   C  28    2.2549     2.2462     3.2663     3.4355     3.9645     1.9859 
   C  29    2.6946     3.9500     2.2396     4.9039     3.4237     1.2918 
   C  30    2.7082     1.9784     3.9662     3.2648     4.5584     2.7053 
   C  31    2.9954     4.5492     1.9759     5.4014     3.2606     1.4946 

              C  13      C  14      C  15      O  16      O  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.7500     0.0000 
   C  15    2.7022     3.4345     0.0000 
   O  16    2.7079     2.2504     5.2043     0.0000 
   O  17    3.9662     4.6817     2.2534     5.6748     0.0000 
   O  18    1.9875     2.2487     3.4533     2.2500     3.4517     0.0000 
   O  19    1.9795     2.5944     2.2492     3.4493     2.2500     1.3164 
   O  20    2.7107     2.6001     4.7002     1.2998     4.7024     1.3008 
   O  21    3.2651     3.8937     2.6000     4.5125     1.2993     2.2625 
  Na  22    3.4396     3.2663     5.4248     1.4946     5.2738     1.9863 
  Na  23    3.9645     4.5584     3.2720     4.9305     1.5008     2.7135 
   C  24    1.9822     2.5965     1.2894     4.6858     3.4289     3.4433 
   C  25    0.7504     1.2993     2.2458     3.4403     3.8937     2.6042 
   C  26    3.2581     3.9571     0.7391     5.8544     2.7015     4.1810 
   C  27    1.2993     0.7504     3.7458     2.7015     5.2475     2.9991 
   C  28    1.3000     1.5008     2.6982     3.7512     4.5584     3.2743 
   C  29    2.6875     3.2525     1.4871     5.3954     3.7404     4.1708 
   C  30    1.5008     1.3000     3.4313     3.4355     5.1930     3.4391 
   C  31    3.2575     3.8849     1.2875     5.9467     3.4315     4.5025 

              O  19      O  20      O  21     Na  22     Na  23      C  24
              ------------------------------------------------------------------
   O  19    0.0000 
   O  20    2.6172     0.0000 
   O  21    1.2993     3.4550     0.0000 
  Na  22    3.2901     0.7475     3.9926     0.0000 
  Na  23    1.9849     3.7667     0.7504     4.2006     0.0000 
   C  24    2.5875     4.5072     3.4274     5.2547     4.1669     0.0000 
   C  25    2.2441     3.4447     3.4321     4.1798     4.1712     1.2972 
   C  26    2.9882     5.4133     3.2619     6.1438     3.8917     1.4875 
   C  27    3.2651     3.2697     4.5584     3.8918     5.2464     2.7033 
   C  28    2.9945     3.9746     4.1712     4.6850     4.9138     1.5000 
   C  29    3.2495     5.2442     3.9534     5.9916     4.6699     0.7370 
   C  30    3.4321     3.9000     4.6797     4.5593     5.4044     2.2500 
   C  31    3.4233     5.6642     3.8875     6.4083     4.5540     1.2885 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    2.6921     0.0000 
   C  27    1.5000     4.1636     0.0000 
   C  28    0.7504     2.9875     1.2993     0.0000 
   C  29    1.9673     1.2931     3.2531     1.9686     0.0000 
   C  30    1.2993     3.7375     0.7504     0.7500     2.6892     0.0000 
   C  31    2.5856     0.7468     3.9558     2.6911     0.7500     3.4240 

              C  31
              -----------
   C  31    0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   C   2    0.0000000000
   C   3    0.0000000000
   C   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
   O  16    0.0000000000
   O  17    0.0000000000
   O  18    0.0000000000
   O  19    0.0000000000
   O  20    0.0000000000
   O  21    0.0000000000
  Na  22    0.0000000000
  Na  23    0.0000000000
   C  24    0.0000000000
   C  25    0.0000000000
   C  26    0.0000000000
   C  27    0.0000000000
   C  28    0.0000000000
   C  29    0.0000000000
   C  30    0.0000000000
   C  31    0.0000000000


BOND ANGLES
   6    1    9  Car  Car  Car    119.982
   6    1   11  Car  Car   C2    119.982
   9    1   11  Car  Car   C2    120.037
   5    2   10  Car  Car   C2    119.981
   5    2    8  Car  Car  Car    119.440
   8    2   10  Car  Car   C2    120.579
   5    3    7  Car  Car   C3    120.801
   7    3   13   C3  Car  Car    119.822
   5    3   13  Car  Car  Car    119.376
   6    4    7  Car  Car   C3     60.124
   6    4   12  Car  Car  Car    119.556
   7    4   12   C3  Car  Car    179.679
   2    5    3  Car  Car  Car    120.481
   2    5   18  Car  Car   O3    120.302
   3    5   18  Car  Car   O3    119.217
   1    6    4  Car  Car  Car    120.301
   4    6   19  Car  Car   O3    119.717
   1    6   19  Car  Car   O3    119.982
   3    7    4  Car   C3  Car    119.822
   2    8   14  Car  Car  Car    120.300
   1    9   15  Car  Car  Car    119.760
   2   10   16  Car   C2   O2    120.301
   2   10   20  Car   C2   O3    120.307
  16   10   20   O2   C2   O3    119.391
   1   11   17  Car   C2   O2    119.982
   1   11   21  Car   C2   O3    120.037
  17   11   21   O2   C2   O3    119.982
  15   12   24  Car  Car  Car    119.021
   4   12   15  Car  Car  Car    121.103
   4   12   24  Car  Car  Car    119.876
   3   13   14  Car  Car  Car    119.822
   3   13   25  Car  Car  Car    120.196
  14   13   25  Car  Car  Car    119.982
   8   14   13  Car  Car  Car    120.580
   8   14   27  Car  Car  Car    119.438
  13   14   27  Car  Car  Car    119.982
   9   15   12  Car  Car  Car    119.298
  12   15   26  Car  Car  Car    120.706
   9   15   26  Car  Car  Car    119.996
  10   20   22   C2   O3   Na    119.758
  11   21   23   C2   O3   Na    120.037
  12   24   29  Car  Car  Car    120.556
  13   25   28  Car  Car  Car    120.037
  15   26   31  Car  Car  Car    120.111
  14   27   30  Car  Car  Car    120.037
  25   28   30  Car  Car  Car    119.982
  24   29   31  Car  Car  Car    120.096
  27   30   28  Car  Car  Car    119.982
  26   31   29  Car  Car  Car    119.509


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