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Oxapium Iodide
Oxapium Iodide ID: B187176
CAS:6577-41-9
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C1(OCC(O1)C[N+]1(C)CCCCC1)(c1ccccc1)C1CCCCC1.[I-]	
FORMULA: C22H34INO2
MASS: 471.4153
EXACT MASS: 471.1634273
INTERATOMIC DISTANCES

              C   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   O   2    0.7463     0.0000 
   O   3    0.7526     1.2198     0.0000 
   N   4    2.4910     2.2930     2.0050     0.0000 
   C   5    1.2054     1.2125     0.7476     1.3000     0.0000 
   C   6    0.7504     1.4437     1.1652     3.1320     1.8335     0.0000 
   C   7    0.7484     0.9086     1.5001     3.1085     1.8797     0.9075 
   C   8    1.9330     1.9402     1.3307     0.7546     0.7504     2.4918 
   C   9    1.2104     0.7534     1.2186     1.5603     0.7496     1.9584 
   I  10    3.9621     3.6987     3.4683     1.4750     2.7750     4.6059 
   C  11    3.1910     3.0425     2.6299     0.7546     1.9857     3.7875 
   C  12    3.1317     2.8119     2.7176     0.7463     1.9857     3.8121 
   C  13    1.8335     1.5539     1.4965     0.7463     0.7504     2.5291 
   C  14    1.4574     2.0497     1.9175     3.8898     2.5905     0.7583 
   C  15    1.0634     1.7967     0.9097     2.8714     1.6552     0.7463 
   C  16    1.3904     1.6589     2.0923     3.8439     2.5856     1.1029 
   C  17    1.1856     0.7425     1.8580     2.9939     1.9544     1.6261 
   C  18    2.0221     1.4749     1.9519     1.2906     1.2935     2.7709 
   C  19    3.2474     2.7681     2.9968     1.2972     2.2518     3.9792 
   C  20    2.0518     2.7215     2.3224     4.3265     3.0552     1.3014 
   C  21    1.7952     2.5359     1.5970     3.4380     2.3154     1.3000 
   C  22    1.9013     1.4801     2.6015     3.6533     2.6904     2.2031 
   C  23    2.0358     2.0960     2.7740     4.3773     3.1790     1.8514 
   C  24    2.7653     2.1840     2.6745     1.4918     1.9768     3.5149 
   C  25    2.2334     2.0290     2.9825     4.2964     3.2234     2.2905 
   C  26    2.1803     2.9175     2.1981     4.1316     2.9430     1.4987 

              C   7      C   8      C   9      I  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6275     0.0000 
   C   9    1.6378     1.3348     0.0000 
   I  10    4.5539     2.1578     2.9460     0.0000 
   C  11    3.8388     1.3000     2.3145     0.9062     0.0000 
   C  12    3.6843     1.5008     2.0587     0.9062     0.7500     0.0000 
   C  13    2.3961     0.7500     0.8143     2.1578     1.5008     1.3000 
   C  14    1.2552     3.2471     2.6591     5.3640     4.5444     4.5650 
   C  15    1.5700     2.1500     2.0586     4.3078     3.4359     3.6011 
   C  16    0.7542     3.3221     2.3919     5.2987     4.5640     4.4348 
   C  17    0.7504     2.6814     1.4336     4.3524     3.7480     3.4511 
   C  18    2.3835     1.4958     0.8125     2.4062     1.9845     1.5024 
   C  19    3.6758     1.9885     2.0576     1.4043     1.5083     0.7583 
   C  20    1.9893     3.6268     3.2581     5.7819     4.9208     5.0382 
   C  21    2.2029     2.6885     2.7883     4.8157     3.9183     4.1822 
   C  22    1.3000     3.4035     2.1091     4.9440     4.4064     4.0378 
   C  23    1.3029     3.9284     2.8488     5.7946     5.1186     4.9054 
   C  24    3.0864     1.9804     1.5573     2.1125     1.9886     1.3056 
   C  25    1.5029     3.9644     2.7362     5.6375     5.0507     4.7326 
   C  26    2.3630     3.3916     3.3109     5.5365     4.6452     4.8699 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.2759     0.0000 
   C  15    2.4052     1.2993     0.0000 
   C  16    3.1423     0.9081     1.8469     0.0000 
   C  17    2.2478     1.9912     2.2035     1.3029     0.0000 
   C  18    0.7458     3.4650     2.8353     3.1317     2.0065     0.0000 
   C  19    1.5014     4.7047     3.9062     4.4270     3.2962     1.3001 
   C  20    3.7845     0.7500     1.4917     1.6289     2.7335     4.0706 
   C  21    3.0603     1.5071     0.7442     2.2917     2.8914     3.5477 
   C  22    2.9106     2.3676     2.8609     1.5029     0.7504     2.5440 
   C  23    3.6462     1.5707     2.5966     0.7504     1.5042     3.5007 
   C  24    1.2931     4.2019     3.5691     3.8236     2.6261     0.7454 
   C  25    3.5502     2.2033     3.0217     1.3000     1.3029     3.2555 
   C  26    3.6933     1.3001     1.2885     2.2027     3.1071     4.1054 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    5.2600     0.0000 
   C  21    4.5567     1.3008     0.0000 
   C  22    3.7776     3.1126     3.5018     0.0000 
   C  23    4.7964     2.2071     3.0259     1.3029     0.0000 
   C  24    0.7535     4.8153     4.2712     3.0546     4.1299     0.0000 
   C  25    4.5119     2.8955     3.5583     0.7542     0.7504     3.7980 
   C  26    5.1945     0.7489     0.7500     3.6047     2.8625     4.8451 

              C  25      C  26
              ----------------------
   C  25    0.0000 
   C  26    3.5017     0.0000 



ATOMIC CHARGES
   C   1    0.2072152312
   O   2   -0.3280825937
   O   3   -0.3247375506
   N   4    0.3034424522
   C   5    0.2021238598
   C   6    0.0283735001
   C   7    0.0558686864
   C   8    0.1412915909
   C   9    0.1805606778
   I  10    0.0000000000
   C  11    0.1705176265
   C  12    0.1087951793
   C  13    0.1087951793
   C  14    0.0003740813
   C  15    0.0003740813
   C  16    0.0052009708
   C  17    0.0052009708
   C  18    0.0612438475
   C  19    0.0612438475
   C  20   -0.0001670125
   C  21   -0.0001670125
   C  22    0.0001766155
   C  23    0.0001766155
   C  24    0.0121906226
   C  25    0.0000045795
   C  26   -0.0000160468


BOND ANGLES
   2    1    3   O3   C3   O3    108.937
   2    1    6   O3   C3  Car    149.411
   2    1    7   O3   C3   C3     74.879
   3    1    6   O3   C3  Car    101.652
   3    1    7   O3   C3   C3    176.184
   6    1    7  Car   C3   C3     74.532
   1    2    9   C3   O3   C3    107.620
   1    3    5   C3   O3   C3    106.926
   8    4   11   C3  N3+   C3    118.945
   8    4   12   C3  N3+   C3    178.902
   8    4   13   C3  N3+   C3     59.957
  11    4   12   C3  N3+   C3     59.957
  11    4   13   C3  N3+   C3    178.902
  12    4   13   C3  N3+   C3    121.141
   3    5    8   O3   C3   C3    125.311
   3    5    9   O3   C3   C3    108.965
   8    5    9   C3   C3   C3    125.724
   1    6   14   C3  Car  Car    150.018
   1    6   15   C3  Car  Car     90.552
  14    6   15  Car  Car  Car    119.430
   1    7   16   C3   C3   C3    135.449
   1    7   17   C3   C3   C3    104.569
  16    7   17   C3   C3   C3    119.982
   4    8    5  N3+   C3   C3    119.491
   2    9    5   O3   C3   C3    107.552
   4   12   19  N3+   C3   C3    119.112
   4   13   18  N3+   C3   C3    119.752
   6   14   20  Car  Car  Car    119.272
   6   15   21  Car  Car  Car    121.422
   7   16   23   C3   C3   C3    119.982
   7   17   22   C3   C3   C3    120.037
  13   18   24   C3   C3   C3    120.257
  12   19   24   C3   C3   C3    119.437
  14   20   26  Car  Car  Car    120.307
  15   21   26  Car  Car  Car    119.148
  17   22   25   C3   C3   C3    119.982
  16   23   25   C3   C3   C3    120.037
  18   24   19   C3   C3   C3    120.300
  22   25   23   C3   C3   C3    119.982
  20   26   21  Car  Car  Car    120.421


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


CHIRAL ATOMS
  13   18   24   19      0.026
  13   18   24   19      0.026