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Pamoic Acid Disodium Salt
Pamoic Acid Disodium Salt
ID: BP-11182
CAS:6640-22-8
Supplier:BroadPharm

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SMILES:c1(c(c(Cc2c(c(cc3c2cccc3)C(=O)[O-])O)c2c(c1)cccc2)O)C(=O)[O-].[Na+].[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    5.4270     0.0000 
   C   3    4.5470     2.1644     0.0000 
   C   4    2.1667     4.5453     2.9441     0.0000 
   C   5    4.3278     1.2515     1.2452     3.2951     0.0000 
   C   6    1.2543     4.3242     3.2939     1.2471     3.1592     0.0000 
   C   7    3.6662     3.6626     1.6242     1.6259     2.4931     2.4946 
   C   8    6.4922     1.2509     2.5003     5.3163     2.1654     5.3200 
   C   9    1.2500     6.4907     5.3168     2.5014     5.3220     2.1676 
   C  10    1.2507     5.6748     5.2511     3.3096     4.7499     2.1708 
   C  11    5.6779     1.2447     3.3035     5.2500     2.1669     4.7483 
   C  12    5.7744     2.5021     1.2495     4.0305     2.1620     4.5202 
   C  13    2.5014     5.7738     4.0326     1.2500     4.5223     2.1634 
   C  14    6.6433     2.1701     2.1675     5.1067     2.5018     5.4037 
   C  15    2.1676     6.6373     5.1027     2.1634     5.4007     2.5000 
   O  16    2.1625     6.8986     6.4823     4.3292     5.9958     3.3096 
   O  17    4.9209     2.1578     3.7440     4.9629     2.4989     4.1970 
   O  18    6.8968     2.1591     4.3234     6.4783     3.3045     5.9900 
   O  19    2.1654     4.9207     4.9667     3.7521     4.2019     2.5050 
   O  20    3.2781     2.1622     2.1620     2.8223     1.2495     2.2545 
   O  21    2.1676     3.2726     2.8184     2.1634     2.2526     1.2500 
  Na  22    5.6251     3.3050     4.9983     6.0189     3.7531     5.1116 
  Na  23    3.3013     7.4144     7.3175     5.4443     6.6644     4.3291 
   C  24    3.7521     6.3223     4.3299     2.1654     5.0995     3.3055 
   C  25    6.3247     3.7504     2.1660     4.3301     3.3035     5.0995 
   C  26    3.3088     7.8369     6.1902     3.3061     6.5916     3.7500 
   C  27    7.8417     3.3129     3.3090     6.1924     3.7513     6.5933 
   C  28    7.5740     4.5095     3.3087     5.5697     4.3280     6.3468 
   C  29    4.5087     7.5720     5.5704     3.3074     6.3472     4.3288 
   C  30    8.2530     4.3321     3.7513     6.3898     4.5052     7.0011 
   C  31    4.3309     8.2502     6.3894     3.7500     7.0010     4.5061 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.1245     0.0000 
   C   9    4.1273     7.4765     0.0000 
   C  10    4.6621     6.8489     2.1654     0.0000 
   C  11    4.6569     2.1578     6.8503     5.6503     0.0000 
   C  12    2.4931     2.1683     6.4808     6.5006     3.7467     0.0000 
   C  13    2.4974     6.4818     2.1667     3.7521     6.5000     4.9901 
   C  14    3.6636     1.2543     7.4749     7.2100     3.3050     1.2529 
   C  15    3.6620     7.4701     1.2543     3.3109     7.2056     6.1437 
   O  16    5.7947     8.0851     2.4978     1.2471     6.8021     7.7312 
   O  17    4.7709     3.3004     6.1506     4.6790     1.2509     4.5021 
   O  18    5.7883     2.4935     8.0818     6.7958     1.2433     4.5029 
   O  19    4.7779     6.1519     3.3074     1.2500     4.6825     6.1878 
   O  20    2.7061     3.3052     4.3906     3.5444     2.5011     3.3046 
   O  21    2.7049     4.3863     3.3088     2.5050     3.5421     4.0575 
  Na  22    5.9802     4.3280     6.8750     5.1214     2.1701     5.7282 
  Na  23    6.8192     8.6458     3.7448     2.1583     7.1130     8.5616 
   C  24    2.7071     6.8293     3.3096     5.0027     7.2075     5.0372 
   C  25    2.7057     3.3078     6.8307     7.2105     4.9951     1.2483 
   C  26    4.6574     8.6163     2.1676     4.3330     8.4437     7.1476 
   C  27    4.6572     2.1709     8.6194     8.4473     4.3287     2.1675 
   C  28    3.9488     3.7531     8.0675     8.4481     5.7245     2.1660 
   C  29    3.9509     8.0670     3.7521     5.7306     8.4453     6.2223 
   C  30    4.7734     3.3089     8.8833     9.0024     5.4433     2.5018 
   C  31    4.7749     8.8819     3.3083     5.4501     9.0000     7.1826 

              C  13      C  14      C  15      O  16      O  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.1496     0.0000 
   C  15    1.2471     7.2580     0.0000 
   O  16    4.5060     8.4567     3.7521     0.0000 
   O  17    6.1843     4.3280     6.6965     5.7587     0.0000 
   O  18    7.7278     3.7478     8.4487     7.9066     2.1591     0.0000 
   O  19    4.5087     6.7032     4.3330     2.1634     3.6008     5.7550 
   O  20    4.0616     3.7513     4.7059     4.7836     2.1629     3.7443 
   O  21    3.3061     4.7062     3.7500     3.7521     2.9475     4.7768 
  Na  22    7.2009     5.4513     7.5749     6.0354     1.2543     2.4990 
  Na  23    5.7241     9.1641     4.9991     1.2470     5.9574     8.1098 
   C  24    1.2507     6.2732     2.1625     5.7281     7.0677     8.3957 
   C  25    5.0405     2.1629     6.2704     8.4008     5.7225     5.7220 
   C  26    2.1634     8.3130     1.2500     4.5087     7.9464     9.6860 
   C  27    7.1517     1.2495     8.3112     9.6932     5.4472     4.5077 
   C  28    6.2242     2.4989     7.4646     9.6447     6.6100     6.2466 
   C  29    2.1654     7.4686     2.4978     6.2499     8.2616     9.6398 
   C  30    7.1855     2.1620     8.4035    10.2324     6.4900     5.7242 
   C  31    2.5000     8.4066     2.1634     5.7275     8.6515    10.2271 

              O  19      O  20      O  21     Na  22     Na  23      C  24
              ------------------------------------------------------------------
   O  19    0.0000 
   O  20    2.9528     0.0000 
   O  21    2.1708     1.1131     0.0000 
  Na  22    3.9103     3.3078     3.8976     0.0000 
  Na  23    2.4941     5.4170     4.5060     5.9725     0.0000 
   C  24    5.7306     4.9056     4.3288     8.1640     6.9564     0.0000 
   C  25    7.0727     4.3280     4.9027     6.9586     9.3366     4.7751 
   C  26    5.4509     5.9468     5.0000     8.8143     5.7274     2.4978 
   C  27    7.9526     5.0008     5.9462     6.4989    10.4128     7.1181 
   C  28    8.2667     5.4472     6.1033     7.8067    10.5651     5.8414 
   C  29    6.6165     6.1060     5.4476     9.3254     7.4969     1.2500 
   C  30    8.6562     5.7267     6.5499     7.6030    11.0558     6.9343 
   C  31    6.4964     6.5524     5.7276     9.6165     6.9563     2.1654 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    7.1177     0.0000 
   C  27    2.4969     9.3041     0.0000 
   C  28    1.2495     8.2538     2.1629     0.0000 
   C  29    5.8434     2.1625     8.2557     6.8211     0.0000 
   C  30    2.1649     9.2795     1.2452     1.2522     7.9733     0.0000 
   C  31    6.9350     1.2471     9.2804     7.9720     1.2507     9.0890 

              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   -0.5000000000
   O  17   -0.5000000000
   O  18   -0.5000000000
   O  19   -0.5000000000
   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    119.887
   6    1   10  Car  Car  Cac    120.131
   9    1   10  Car  Car  Cac    119.982
   5    2   11  Car  Car  Cac    120.473
   5    2    8  Car  Car  Car    119.842
   8    2   11  Car  Car  Cac    119.685
   5    3    7  Car  Car   C3    120.078
   7    3   12   C3  Car  Car    119.784
   5    3   12  Car  Car  Car    120.138
   6    4    7  Car  Car   C3    119.941
   6    4   13  Car  Car  Car    120.077
   7    4   13   C3  Car  Car    119.982
   2    5    3  Car  Car  Car    120.200
   2    5   20  Car  Car   O3    119.661
   3    5   20  Car  Car   O3    120.138
   1    6    4  Car  Car  Car    120.037
   4    6   21  Car  Car   O3    120.077
   1    6   21  Car  Car   O3    119.887
   3    7    4  Car   C3  Car    129.881
   2    8   14  Car  Car  Car    120.054
   1    9   15  Car  Car  Car    119.887
   1   10   16  Car  Cac O.co2    119.941
   1   10   19  Car  Cac O.co2    119.982
  16   10   19 O.co2  Cac O.co2    120.077
   2   11   17  Car  Cac O.co2    119.685
   2   11   18  Car  Cac O.co2    120.408
  17   11   18 O.co2  Cac O.co2    119.907
   3   12   14  Car  Car  Car    120.035
   3   12   25  Car  Car  Car    120.259
  14   12   25  Car  Car  Car    119.705
  15   13   24  Car  Car  Car    119.941
   4   13   15  Car  Car  Car    120.077
   4   13   24  Car  Car  Car    119.982
   8   14   12  Car  Car  Car    119.730
   8   14   27  Car  Car  Car    120.235
  12   14   27  Car  Car  Car    120.035
   9   15   13  Car  Car  Car    120.037
  13   15   26  Car  Car  Car    120.077
   9   15   26  Car  Car  Car    119.887
  13   24   29  Car  Car  Car    119.982
  12   25   28  Car  Car  Car    120.259
  15   26   31  Car  Car  Car    120.077
  14   27   30  Car  Car  Car    120.138
  25   28   30  Car  Car  Car    119.851
  24   29   31  Car  Car  Car    119.982
  27   30   28  Car  Car  Car    120.011
  26   31   29  Car  Car  Car    119.941


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