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2,3-bis[(acetyloxy)methyl]-1-oxoquinoxalin-1-ium-4(1H)-olate

2,3-bis[(acetyloxy)methyl]-1-oxoquinoxalin-1-ium-4(1H)-olate ID: BBC/436
CAS:10103-89-6
Supplier:Aronis

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SMILES:[n+]1(=O)c(c(n(c2c1cccc2)[O-])COC(=O)C)COC(=O)C	
FORMULA: C14H14N2O6
MASS: 306.2708
EXACT MASS: 306.0851862
INTERATOMIC DISTANCES

              N   1      C   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.3200     0.0000 
   C   3    2.2813     1.3125     0.0000 
   N   4    2.6375     2.2813     1.3200     0.0000 
   C   5    1.3235     2.2875     2.6373     2.2833     0.0000 
   C   6    2.2833     2.6373     2.2875     1.3235     1.3125     0.0000 
   C   7    2.2750     1.3127     2.2771     3.4831     3.4844     3.9500 
   C   8    3.4831     2.2771     1.3127     2.2750     3.9500     3.4844 
   O   9    1.3209     2.2885     3.4880     3.9584     2.2906     3.4894 
   O  10    3.9583     3.4879     2.2884     1.3208     3.4893     2.2905 
   C  11    3.9500     3.4858     4.5604     5.7426     5.2735     6.0379 
   C  12    5.7426     4.5604     3.4858     3.9500     6.0379     5.2735 
   O  13    2.6307     2.2843     3.4853     4.5656     3.9542     4.7502 
   O  14    4.5655     3.4852     2.2843     2.6306     4.7502     3.9542 
   O  15    4.7499     3.9542     4.7502     6.0403     6.0431     6.5915 
   O  16    6.0402     4.7502     3.9542     4.7498     6.5914     6.0430 
   C  17    2.3172     3.5302     4.0056     3.5451     1.3685     2.3356 
   C  18    3.5450     4.0055     3.5302     2.3172     2.3355     1.3685 
   C  19    4.7473     4.5640     5.7387     6.8452     6.0407     6.9708 
   C  20    6.8452     5.7386     4.5639     4.7473     6.9707     6.0406 
   C  21    3.5740     4.6585     4.8466     4.0456     2.3710     2.7221 
   C  22    4.0456     4.8466     4.6585     3.5740     2.7221     2.3710 

              C   7      C   8      O   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6375     0.0000 
   O   9    2.6307     4.5656     0.0000 
   O  10    4.5655     2.6306     5.2792     0.0000 
   C  11    2.2833     4.7527     3.4828     6.8488     0.0000 
   C  12    4.7527     2.2833     6.8489     3.4828     6.5875     0.0000 
   O  13    1.3209     3.9584     2.2750     5.7485     1.3194     6.0430 
   O  14    3.9583     1.3208     5.7485     2.2750     6.0429     1.3194 
   O  15    2.6415     4.5718     4.5625     6.9776     1.3158     6.0422 
   O  16    4.5717     2.6414     6.9776     4.5625     6.0421     1.3158 
   C  17    4.5919     5.3183     2.6444     4.6261     6.0531     7.3905 
   C  18    5.3183     4.5919     4.6261     2.6444     7.3904     6.0532 
   C  19    3.4854     6.0389     3.9479     8.0165     1.3167     7.9042 
   C  20    6.0388     3.4853     8.0165     3.9479     7.9041     1.3166 
   C  21    5.8267     6.1273     4.0252     4.8368     7.4131     7.9956 
   C  22    6.1273     5.8267     4.8369     4.0252     7.9956     7.4131 

              O  13      O  14      O  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    5.2792     0.0000 
   O  15    2.2875     5.7535     0.0000 
   O  16    5.7535     2.2875     5.2792     0.0000 
   C  17    4.7654     6.0924     6.9964     7.9597     0.0000 
   C  18    6.0924     4.7654     7.9597     6.9964     2.7292     0.0000 
   C  19    2.2797     7.3400     2.2776     7.3393     6.5920     8.2837 
   C  20    7.3400     2.2797     7.3393     2.2776     8.2837     6.5920 
   C  21    6.1138     6.6762     8.3132     8.7351     1.3810     2.3718 
   C  22    6.6762     6.1138     8.7351     8.3131     2.3719     1.3809 

              C  19      C  20      C  21      C  22
              --------------------------------------------
   C  19    0.0000 
   C  20    9.2208     0.0000 
   C  21    7.9729     8.7252     0.0000 
   C  22    8.7253     7.9729     1.3625     0.0000 



ATOMIC CHARGES
   N   1    0.0823564709
   C   2    0.3172706039
   C   3    0.1389040512
   N   4   -0.4048721159
   C   5    0.2963809543
   C   6    0.1180209557
   C   7    0.3102661998
   C   8    0.2570884614
   O   9    0.0332835454
   O  10   -0.7553172871
   C  11    0.3180760958
   C  12    0.3179235323
   O  13   -0.4365001377
   O  14   -0.4416773466
   O  15   -0.2500760453
   O  16   -0.2500782115
   C  17    0.0756787826
   C  18    0.0226219506
   C  19    0.1212098907
   C  20    0.1212076551
   C  21    0.0063649370
   C  22    0.0018670574


BOND ANGLES
   2    1    5  Car  Nar  Car    119.838
   2    1    9  Car  Nar   O2    120.126
   5    1    9  Car  Nar   O2    120.036
   1    2    3  Nar  Car  Car    120.126
   1    2    7  Nar  Car   C3    119.565
   3    2    7  Car  Car   C3    120.310
   2    3    8  Car  Car   C3    120.310
   2    3    4  Car  Car  Nar    120.126
   4    3    8  Nar  Car   C3    119.565
   6    4   10  Car  Nar   O-    120.036
   3    4    6  Car  Nar  Car    119.838
   3    4   10  Car  Nar   O-    120.126
   1    5    6  Nar  Car  Car    120.036
   1    5   17  Nar  Car  Car    118.789
   6    5   17  Car  Car  Car    121.174
   4    6    5  Nar  Car  Car    120.036
   4    6   18  Nar  Car  Car    118.793
   5    6   18  Car  Car  Car    121.171
   2    7   13  Car   C3   O3    120.310
   3    8   14  Car   C3   O3    120.310
  13   11   15   O3   C2   O2    120.470
  13   11   19   O3   C2   C3    119.721
  15   11   19   O2   C2   C3    119.809
  14   12   16   O3   C2   O2    120.463
  14   12   20   O3   C2   C3    119.724
  16   12   20   O2   C2   C3    119.813
   7   13   11   C3   O3   C2    119.721
   8   14   12   C3   O3   C2    119.724
   5   17   21  Car  Car  Car    119.164
   6   18   22  Car  Car  Car    119.172
  17   21   22  Car  Car  Car    119.662
  18   22   21  Car  Car  Car    119.658


TORSION ANGLES
   3    2    1    5      0.026
   3    2    1    9    179.974
   7    2    1    5    179.974
   7    2    1    9      0.026
   8    3    2    1    179.974
   8    3    2    7      0.026
   4    3    2    1      0.026
   4    3    2    7    179.974
  10    4    6    5    179.974
  10    4    6   18      0.026
   3    4    6    5      0.026
   3    4    6   18    179.974
   6    5    1    2      0.026
   6    5    1    9    179.974
  17    5    1    2    179.974
  17    5    1    9      0.026
   4    6    5    1      0.026
   4    6    5   17    179.974
  18    6    5    1    179.974
  18    6    5   17      0.026
  13    7    2    1      0.026
  13    7    2    3    179.974
  14    8    3    2    179.974
  14    8    3    4      0.026
  15   11   13    7      0.026
  19   11   13    7    179.974
  16   12   14    8      0.026
  20   12   14    8    179.974
  11   13    7    2    179.974
  12   14    8    3    179.974
  21   17    5    1    179.974
  21   17    5    6      0.026
  22   18    6    4    179.974
  22   18    6    5      0.026
  22   21   17    5      0.026
  18   22   21   17      0.026
   6    4    3    2      0.026
   6    4    3    8    179.974
  10    4    3    2    179.974
  10    4    3    8      0.026
  21   22   18    6      0.026