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disodium 2-(2,4,5,7-tetraiodo-3-oxido-6-oxo-xanthen-9-yl)benzoate
disodium 2-(2,4,5,7-tetraiodo-3-oxido-6-oxo-xanthen-9-yl)benzoate ID: AN-17450
CAS:16423-68-0
Supplier:AN PharmaTech Co Ltd

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SMILES:Ic1c2oc3c(c(c2cc(I)c1[O-])c1c(cccc1)C(=O)[O-])cc(I)c(=O)c3I.[Na+].[Na+]	27872
FORMULA: C20H6I4Na2O5
MASS: 879.8561
EXACT MASS: 879.6189539
INTERATOMIC DISTANCES

              I   1      I   2      I   3      I   4     Na   5     Na   6
              ------------------------------------------------------------------
   I   1    0.0000 
   I   2    3.4968     0.0000 
   I   3    3.5399     6.1007     0.0000 
   I   4    6.1007     3.5399     7.0602     0.0000 
  Na   5    3.0483     6.3286     1.7780     8.0786     0.0000 
  Na   6    7.2124     6.4171     6.0881     3.8959     7.7109     0.0000 
   O   7    2.0316     2.0316     4.0693     4.0693     4.4234     5.5983 
   O   8    2.0483     5.3744     2.0483     7.3513     1.0000     7.4166 
   O   9    5.3744     2.0483     7.3513     2.0483     7.9437     5.7549 
   O  10    6.8872     5.6655     6.2814     2.9142     7.7838     1.0000 
   O  11    5.7910     4.0120     6.0881     1.3619     7.3093     2.6458 
   C  12    3.5022     3.5022     3.5302     3.5302     4.6558     3.7179 
   C  13    2.6838     3.6413     2.7152     4.4272     3.6785     4.5702 
   C  14    3.6413     2.6838     4.4272     2.7152     5.3634     3.9392 
   C  15    4.3971     4.3971     3.6625     3.6625     5.0726     2.8397 
   C  16    1.7702     3.0315     3.0693     4.6528     3.5322     5.4448 
   C  17    3.0315     1.7702     4.6528     3.0693     5.2642     4.9271 
   C  18    3.0693     4.6615     1.7701     5.2901     3.0659     4.7056 
   C  19    4.6614     3.0693     5.2900     1.7702     6.3531     3.3513 
   C  20    5.2343     4.6197     4.6372     3.0456     6.0726     2.0000 
   C  21    1.0000     3.6481     2.7152     5.6766     2.6864     6.3458 
   C  22    3.6480     1.0000     5.6765     2.7153     6.1789     5.4182 
   C  23    4.6197     5.2343     3.0456     4.6372     4.6520     3.0609 
   C  24    2.7152     5.1008     1.0000     6.2166     2.0245     5.7153 
   C  25    5.1007     2.7152     6.2165     1.0000     7.1415     4.0167 
   C  26    1.7702     4.6668     1.7702     6.3859     1.7320     6.4643 
   C  27    4.6667     1.7702     6.3858     1.7702     7.0641     5.0257 
   C  28    6.1210     5.6045     5.0453     3.6369     6.6281     1.1141 
   C  29    5.6045     6.1210     3.6369     5.0453     5.3569     2.5711 
   C  30    6.2828     6.2828     4.6170     4.6170     6.3120     1.5958 
   C  31    5.9264     4.7094     5.6280     2.3539     7.0211     1.7320 
   H  32    3.6892     5.0861     1.8858     5.3204     3.4292     4.2817 
   H  33    5.0861     3.6892     5.3204     1.8858     6.5265     2.7323 
   H  34    4.2387     5.2705     2.4256     5.0690     4.0442     3.6761 
   H  35    6.6400     5.8548     5.6653     3.5051     7.2433     0.5881 
   H  36    5.8548     6.6401     3.5050     5.6653     5.2711     3.0074 
   H  37    6.8805     6.8805     5.0390     5.0390     6.7705     1.5686 

              O   7      O   8      O   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    3.5302     0.0000 
   O   9    3.5302     7.0602     0.0000 
   O  10    5.1080     7.3660     4.8265     0.0000 
   O  11    3.8304     6.6992     3.1095     1.7321     0.0000 
   C  12    2.0000     4.0692     4.0692     3.4115     2.6536     0.0000 
   C  13    1.7320     3.0693     4.6528     4.3646     3.6426     1.0000 
   C  14    1.7320     4.6528     3.0693     3.3843     2.1518     1.0000 
   C  15    3.0000     4.6483     4.6483     2.7224     2.4953     1.0000 
   C  16    1.0000     2.7152     4.4272     5.1260     4.1332     1.7320 
   C  17    1.0000     4.4272     2.7152     4.3221     2.9061     1.7320 
   C  18    2.6903     2.7151     5.6766     4.7196     4.3422     1.7603 
   C  19    2.6902     5.6765     2.7152     2.6148     1.1403     1.7602 
   C  20    3.6055     5.6343     4.4178     1.7321     1.7321     1.7320 
   C  21    1.7603     1.7701     5.2901     6.1016     5.1721     2.6903 
   C  22    1.7602     5.2900     1.7702     4.6682     3.0324     2.6902 
   C  23    3.6055     4.4178     5.6343     3.2551     3.4114     1.7320 
   C  24    3.0694     1.7701     6.3859     5.7596     5.3428     2.7088 
   C  25    3.0693     6.3858     1.7701     3.1286     1.3975     2.7087 
   C  26    2.7088     0.9999     6.2166     6.3797     5.7026     3.0694 
   C  27    2.7087     6.2165     1.0000     4.1612     2.4345     3.0693 
   C  28    4.5826     6.3082     5.2502     1.3316     2.2770     2.6457 
   C  29    4.5826     5.2502     6.3082     3.0609     3.7179     2.6457 
   C  30    5.0000     6.1403     6.1403     2.2266     3.2552     3.0000 
   C  31    4.1136     6.5290     4.0613     1.0000     1.0001     2.4953 
   H  32    3.1811     3.2147     5.9232     4.4051     4.2539     1.8710 
   H  33    3.1811     5.9232     3.2147     2.0076     0.7828     1.8710 
   H  34    3.4849     3.8542     5.8878     3.8673     3.9068     1.8397 
   H  35    5.0104     6.9067     5.2814     0.8140     2.1929     3.1407 
   H  36    5.0104     5.2814     6.9068     3.6012     4.3362     3.1408 
   H  37    5.6200     6.6571     6.6571     2.4128     3.6844     3.6200 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    1.7320     1.7320     0.0000 
   C  16    1.0000     2.0000     2.6457     0.0000 
   C  17    2.0000     1.0000     2.6457     1.7320     0.0000 
   C  18    1.0417     2.6799     2.0073     1.7761     3.0416     0.0000 
   C  19    2.6798     1.0416     2.0072     3.0415     1.7761     3.5199 
   C  20    2.6457     2.0000     1.0000     3.4641     3.0000     3.0072 
   C  21    1.7761     3.0416     3.5081     1.0417     2.6799     2.0694 
   C  22    3.0415     1.7761     3.5081     2.6798     1.0416     4.0831 
   C  23    2.0000     2.6457     1.0000     3.0000     3.4641     1.7165 
   C  24    1.8002     3.5322     3.0490     2.0694     3.6767     1.0417 
   C  25    3.5321     1.8001     3.0489     3.6766     2.0693     4.4557 
   C  26    2.0694     3.6767     3.6691     1.8002     3.5322     1.8002 
   C  27    3.6766     2.0693     3.6691     3.5321     1.8001     4.6914 
   C  28    3.4641     3.0000     1.7320     4.3589     4.0000     3.6019 
   C  29    3.0000     3.4641     1.7320     4.0000     4.3589     2.6224 
   C  30    3.6055     3.6055     2.0000     4.5826     4.5826     3.4483 
   C  31    3.4794     2.3864     1.9696     4.1777     3.3230     3.9654 
   H  32    1.4559     2.8620     1.7865     2.3300     3.3912     0.6199 
   H  33    2.8620     1.4559     1.7865     3.3912     2.3300     3.5671 
   H  34    1.7733     2.8292     1.4158     2.7431     3.5192     1.2092 
   H  35    4.0130     3.3533     2.2900     4.8707     4.3433     4.2079 
   H  36    3.3533     4.0130     2.2901     4.3433     4.8708     2.7982 
   H  37    4.2100     4.2100     2.6200     5.1927     5.1927     3.9940 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7164     0.0000 
   C  21    4.0831     4.4034     0.0000 
   C  22    2.0694     3.6460     3.5199     0.0000 
   C  23    3.0071     1.7320     3.6460     4.4033     0.0000 
   C  24    4.4557     4.0488     1.8002     4.6914     2.6754     0.0000 
   C  25    1.0417     2.6753     4.6914     1.8002     4.0487     5.3321 
   C  26    4.6914     4.6477     1.0417     4.4557     3.5165     1.0416 
   C  27    1.8002     3.5164     4.4557     1.0417     4.6476     5.4329 
   C  28    2.6224     1.0000     5.2402     4.6220     2.0000     4.6208 
   C  29    3.6018     2.0000     4.6220     5.2401     1.0000     3.4808 
   C  30    3.4482     1.7320     5.3335     5.3334     1.7320     4.3833 
   C  31    1.6415     1.0000     5.1759     3.7095     2.7223     5.0037 
   H  32    3.5670     2.7519     2.6893     4.4240     1.2252     1.4559 
   H  33    0.6199     1.2252     4.4240     2.6893     2.7519     4.5620 
   H  34    3.3673     2.2901     3.2444     4.5169     0.6201     2.0932 
   H  35    2.7982     1.4158     5.7858     4.8578     2.6199     5.2322 
   H  36    4.2079     2.6200     4.8578     5.7858     1.4158     3.5234 
   H  37    3.9939     2.2901     5.9223     5.9222     2.2901     4.8899 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    5.4329     0.0000 
   C  27    1.0416     5.3321     0.0000 
   C  28    3.4808     5.3519     4.4053     0.0000 
   C  29    4.6207     4.4054     5.3518     1.7320     0.0000 
   C  30    4.3832     5.2484     5.2484     1.0000     1.0000     0.0000 
   C  31    2.3021     5.5324     3.2969     1.2855     2.8397     2.2770 
   H  32    4.5619     2.3593     4.9253     3.2037     2.0474     2.9280 
   H  33    1.4558     4.9253     2.3593     2.0474     3.2037     2.9280 
   H  34    4.3981     2.9906     4.8893     2.6200     1.4158     2.2901 
   H  35    3.5234     5.9424     4.5112     0.6200     2.2900     1.4157 
   H  36    5.2322     4.5112     5.9424     2.2901     0.6201     1.4158 
   H  37    4.8899     5.7910     5.7910     1.4158     1.4158     0.6200 

              C  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   H  32    3.7449     0.0000 
   H  33    1.0238     3.5056     0.0000 
   H  34    3.2896     0.6395     3.2009     0.0000 
   H  35    1.2214     3.8215     2.1836     3.2400     0.0000 
   H  36    3.4465     2.1836     3.8216     1.6200     2.8059     0.0000 
   H  37    2.6858     3.4447     3.4447     2.8059     1.6199     1.6200 

              H  37
              -----------
   H  37    0.0000 



ATOMIC CHARGES
   I   1    0.0000000000
   I   2    0.0000000000
   I   3    0.0000000000
   I   4    0.0000000000
  Na   5    0.0000000000
  Na   6    0.0000000000
   O   7    0.0000000000
   O   8   -1.0000000000
   O   9    0.0000000000
   O  10   -0.5000000000
   O  11   -0.5000000000
   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
   C  20    0.0000000000
   C  21    0.0000000000
   C  22    0.0000000000
   C  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
   H  32    0.0000000000
   H  33    0.0000000000
   H  34    0.0000000000
   H  35    0.0000000000
   H  36    0.0000000000
   H  37    0.0000000000


BOND ANGLES
  16    7   17  Car   O2  Car    119.999
  13   12   14  Car  Car  Car    119.999
  13   12   15  Car  Car  Car    120.001
  14   12   15  Car  Car  Car    120.001
  12   13   16  Car  Car  Car    120.001
  12   13   18  Car  Car  Car    119.116
  16   13   18  Car  Car  Car    120.884
  12   14   17  Car  Car  Car    120.001
  12   14   19  Car  Car  Car    119.113
  17   14   19  Car  Car  Car    120.886
  12   15   20  Car  Car  Car    120.001
  12   15   23  Car  Car  Car    120.001
  20   15   23  Car  Car  Car    119.999
   7   16   13   O2  Car  Car    120.001
   7   16   21   O2  Car  Car    119.116
  13   16   21  Car  Car  Car    120.884
   7   17   14   O2  Car  Car    120.001
   7   17   22   O2  Car  Car    119.113
  14   17   22  Car  Car  Car    120.886
  13   18   24  Car  Car  Car    119.556
  13   18   32  Car  Car   HC    120.218
  24   18   32  Car  Car   HC    120.225
  14   19   25  Car  Car  Car    119.554
  14   19   33  Car  Car   HC    120.230
  25   19   33  Car  Car   HC    120.216
  15   20   28  Car  Car  Car    120.001
  15   20   31  Car  Car  Cac    160.002
  28   20   31  Car  Car  Cac     79.997
   1   21   16    I  Car  Car    120.219
   1   21   26    I  Car  Car    120.225
  16   21   26  Car  Car  Car    119.556
   2   22   17    I  Car  Car    120.227
   2   22   27    I  Car  Car    120.219
  17   22   27  Car  Car  Car    119.554
  15   23   29  Car  Car  Car    120.001
  15   23   34  Car  Car   HC    120.002
  29   23   34  Car  Car   HC    119.997
   3   24   18    I  Car  Car    120.213
   3   24   26    I  Car  Car    120.227
  18   24   26  Car  Car  Car    119.560
   4   25   19    I  Car  Car    120.216
   4   25   27    I  Car  Car    120.224
  19   25   27  Car  Car  Car    119.560
   8   26   21   O-  Car  Car    120.218
   8   26   24   O-  Car  Car    120.222
  21   26   24  Car  Car  Car    119.560
   9   27   22   O2  Car  Car    120.221
   9   27   25   O2  Car  Car    120.219
  22   27   25  Car  Car  Car    119.560
  20   28   30  Car  Car  Car    120.001
  20   28   35  Car  Car   HC    120.002
  30   28   35  Car  Car   HC    119.998
  23   29   30  Car  Car  Car    120.001
  23   29   36  Car  Car   HC    119.997
  30   29   36  Car  Car   HC    120.002
  28   30   29  Car  Car  Car    119.999
  28   30   37  Car  Car   HC    120.001
  29   30   37  Car  Car   HC    120.001
  10   31   11 O.co2  Cac O.co2    120.003
  10   31   20 O.co2  Cac  Car    120.002
  11   31   20 O.co2  Cac  Car    119.995


TORSION ANGLES
  17    7   16   13      0.026
  17    7   16   21    179.974
  16    7   17   14      0.026
  16    7   17   22    179.974
  14   12   13   16      0.026
  14   12   13   18    179.974
  15   12   13   16    179.974
  15   12   13   18      0.026
  13   12   14   17      0.026
  13   12   14   19    179.974
  15   12   14   17    179.974
  15   12   14   19      0.026
  13   12   15   20    179.974
  13   12   15   23      0.026
  14   12   15   20      0.026
  14   12   15   23    179.974
  12   13   16    7      0.026
  12   13   16   21    179.974
  18   13   16    7    179.974
  18   13   16   21      0.026
  12   13   18   24    179.974
  12   13   18   32      0.026
  16   13   18   24      0.026
  16   13   18   32    179.974
  12   14   17    7      0.026
  12   14   17   22    179.974
  19   14   17    7    179.974
  19   14   17   22      0.026
  12   14   19   25    179.974
  12   14   19   33      0.026
  17   14   19   25      0.026
  17   14   19   33    179.974
  12   15   20   28    179.974
  12   15   20   31      0.026
  23   15   20   28      0.026
  23   15   20   31    179.974
  12   15   23   29    179.974
  12   15   23   34      0.026
  20   15   23   29      0.026
  20   15   23   34    179.974
   7   16   21    1      0.026
   7   16   21   26    179.974
  13   16   21    1    179.974
  13   16   21   26      0.026
   7   17   22    2      0.026
   7   17   22   27    179.974
  14   17   22    2    179.974
  14   17   22   27      0.026
  13   18   24    3    179.974
  13   18   24   26      0.026
  32   18   24    3      0.026
  32   18   24   26    179.974
  14   19   25    4    179.974
  14   19   25   27      0.026
  33   19   25    4      0.026
  33   19   25   27    179.974
  15   20   28   30      0.026
  15   20   28   35    179.974
  31   20   28   30    179.974
  31   20   28   35      0.026
  15   20   31   10    179.974
  15   20   31   11      0.026
  28   20   31   10      0.026
  28   20   31   11    179.974
   1   21   26    8      0.026
   1   21   26   24    179.974
  16   21   26    8    179.974
  16   21   26   24      0.026
   2   22   27    9      0.026
   2   22   27   25    179.974
  17   22   27    9    179.974
  17   22   27   25      0.026
  15   23   29   30      0.026
  15   23   29   36    179.974
  34   23   29   30    179.974
  34   23   29   36      0.026
   3   24   26    8      0.026
   3   24   26   21    179.974
  18   24   26    8    179.974
  18   24   26   21      0.026
   4   25   27    9      0.026
   4   25   27   22    179.974
  19   25   27    9    179.974
  19   25   27   22      0.026
  20   28   30   29      0.026
  20   28   30   37    179.974
  35   28   30   29    179.974
  35   28   30   37      0.026
  23   29   30   28      0.026
  23   29   30   37    179.974
  36   29   30   28    179.974
  36   29   30   37      0.026