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[dimethylamino-[(4-oxo-1,2,3-benzotriazin-3-yl)oxy]methylene]-dimethyl-ammonium hexafluorophosphate
[dimethylamino-[(4-oxo-1,2,3-benzotriazin-3-yl)oxy]methylene]-dimethyl-ammonium hexafluorophosphate ID: AN-30932
CAS:164861-52-3
Supplier:AN PharmaTech Co Ltd

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SMILES:[P-](F)(F)(F)(F)(F)F.O(n1nnc2c(c1=O)cccc2)C(=[N+](C)C)N(C)C	10046962
FORMULA: C12H16F6N5O2P
MASS: 407.2519
EXACT MASS: 407.0945807
INTERATOMIC DISTANCES

              P   1      F   2      F   3      F   4      F   5      F   6
              ------------------------------------------------------------------
   P   1    0.0000 
   F   2    1.0000     0.0000 
   F   3    1.0000     2.0000     0.0000 
   F   4    1.0000     1.7320     1.0000     0.0000 
   F   5    1.0000     1.7320     1.0000     1.7320     0.0000 
   F   6    1.0000     1.0000     1.7320     1.0000     2.0000     0.0000 
   F   7    1.0000     1.0000     1.7320     2.0000     1.0000     1.7320 
   O   8    4.7224     4.4970     5.1361     4.1361     5.7073     3.7456 
   O   9    3.7301     3.1362     4.4713     3.5665     4.7102     2.7644 
   N  10    6.3849     6.2200     6.6967     5.7073     7.3511     5.4309 
   N  11    5.3307     5.4165     5.4309     4.4970     6.2200     4.4883 
   N  12    5.1361     4.7224     5.6972     4.7102     6.1361     4.1361 
   N  13    6.1361     5.7073     6.6880     5.6972     7.1361     5.1361 
   N  14    6.6880     6.1361     7.3354     6.3668     7.6813     5.6972 
   C  15    5.4309     5.3307     5.7073     4.7224     6.3849     4.4970 
   C  16    5.4096     4.7102     6.1921     5.2981     6.3668     4.4713 
   C  17    6.3668     5.6972     7.1144     6.1921     7.3354     5.4096 
   C  18    4.7102     4.1361     5.4096     4.4713     5.6972     3.7301 
   C  19    7.1387     7.0627     7.3511     6.3849     8.0767     6.2200 
   C  20    6.6967     6.3849     7.1361     6.1361     7.6888     5.7073 
   C  21    4.4883     4.6975     4.4970     3.5988     5.3307     3.7246 
   C  22    6.2138     6.3665     6.2201     5.3308     7.0628     5.4165 
   C  23    5.2815     4.4500     6.1633     5.3650     6.1723     4.4375 
   C  24    7.1568     6.4077     7.9612     7.0739     8.0970     6.2353 
   C  25    6.1973     5.3133     7.1120     6.3522     7.0453     5.4015 
   C  26    7.0815     6.2394     7.9601     7.1449     7.9662     6.2317 
   H  27    6.1275     5.7852     6.6049     5.6059     7.1235     5.1331 
   H  28    6.9554     6.5620     7.4630     6.4656     7.9543     5.9570 
   H  29    7.2742     6.9883     7.6807     6.6818     8.2620     6.2904 
   H  30    7.5393     7.3952     7.8098     6.8299     8.4963     6.5951 
   H  31    7.6345     7.6044     7.7938     6.8448     8.5544     6.7375 
   H  32    6.7713     6.7710     6.9178     5.9714     7.6843     5.8867 
   H  33    4.8777     5.1757     4.7746     3.9401     5.6625     4.1857 
   H  34    4.0026     4.3084     3.9343     3.0736     4.8013     3.3149 
   H  35    4.1553     4.2560     4.2917     3.3386     5.0535     3.3158 
   H  36    6.5072     6.5720     6.5951     5.6700     7.3952     5.6566 
   H  37    6.7776     6.9625     6.7375     5.8738     7.6044     6.0036 
   H  38    5.9707     6.2164     5.8867     5.0453     6.7710     5.2393 
   H  39    4.7472     3.8829     5.6565     4.9023     5.6124     3.9463 
   H  40    7.7355     7.0049     8.5209     7.6174     8.6844     6.8012 
   H  41    6.2727     5.3437     7.2206     6.5215     7.0677     5.5444 
   H  42    7.6238     6.7577     8.5194     7.7228     8.4889     6.7960 

              F   7      O   8      O   9      N  10      N  11      N  12
              ------------------------------------------------------------------
   F   7    0.0000 
   O   8    5.4309     0.0000 
   O   9    4.1361     2.0000     0.0000 
   N  10    7.1387     1.7320     3.6056     0.0000 
   N  11    6.2137     1.7320     3.6055     1.7320     0.0000 
   N  12    5.7073     1.0000     1.7321     2.0000     2.6457     0.0000 
   N  13    6.6967     1.7320     2.6458     1.7320     2.9999     1.0000 
   N  14    7.1361     2.6458     3.0000     2.6458     4.0000     1.7321 
   C  15    6.2200     1.0000     3.0000     1.0000     1.0000     1.7320 
   C  16    5.6972     2.6458     1.7320     3.6055     4.3589     1.7321 
   C  17    6.6880     3.0000     2.6457     3.4641     4.5826     2.0000 
   C  18    5.1361     1.7321     1.0000     3.0000     3.4641     1.0001 
   C  19    7.9470     2.6457     4.5826     1.0000     2.0000     2.9999 
   C  20    7.3511     2.0000     3.4641     1.0000     2.6457     1.7320 
   C  21    5.4165     2.0000     3.4641     2.6457     1.0000     2.9999 
   C  22    7.1277     2.6458     4.5826     2.0000     1.0001     3.4641 
   C  23    5.3857     3.4922     2.0073     4.6203     5.2241     2.6799 
   C  24    7.3756     4.0415     3.5081     4.3907     5.6063     3.0416 
   C  25    6.2017     4.4241     3.0489     5.3622     6.1488     3.5322 
   C  26    7.1585     4.6536     3.6691     5.2641     6.3159     3.6767 
   H  27    6.7577     1.4956     2.8442     1.1766     2.5121     1.1121 
   H  28    7.5466     2.3716     3.5191     1.6200     3.2380     1.8397 
   H  29    7.9487     2.5559     4.0842     1.1766     2.9083     2.3521 
   H  30    8.3087     2.9083     4.7391     1.1766     2.5559     3.0634 
   H  31    8.4687     3.2380     5.1928     1.6200     2.3716     3.6200 
   H  32    7.6187     2.5121     4.5067     1.1766     1.4956     3.0633 
   H  33    5.8360     2.5558     4.0841     2.9083     1.1766     3.5504 
   H  34    4.9592     2.3715     3.5191     3.2380     1.6200     3.3532 
   H  35    5.0384     1.4955     2.8441     2.5121     1.1766     2.4824 
   H  36    7.3849     2.5121     4.5068     1.4956     1.1767     3.1995 
   H  37    7.7051     3.2380     5.1928     2.3716     1.6200     4.0130 
   H  38    6.9168     2.9083     4.7391     2.5558     1.1767     3.8121 
   H  39    4.8000     3.5458     1.7865     4.8552     5.2578     2.8621 
   H  40    7.9781     4.3808     4.0532     4.5015     5.8535     3.3913 
   H  41    6.1775     4.9366     3.4078     5.9510     6.6679     4.0814 
   H  42    7.6553     5.2633     4.2751     5.8093     6.9132     4.2806 

              N  13      N  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   N  14    1.0001     0.0000 
   C  15    2.0000     3.0000     0.0000 
   C  16    2.0000     1.7320     3.4641     0.0000 
   C  17    1.7321     1.0000     3.6055     1.0000     0.0000 
   C  18    1.7321     2.0000     2.6458     1.0000     1.7320     0.0000 
   C  19    2.6457     3.4641     1.7320     4.5826     4.3589     4.0000 
   C  20    1.0000     1.7321     1.7320     3.0000     2.6458     2.6458 
   C  21    3.6055     4.5826     1.7320     4.5826     5.0000     3.6055 
   C  22    3.6055     4.5826     1.7321     5.1962     5.2915     4.3590 
   C  23    3.0415     2.6901     4.3907     1.0416     1.7760     1.7602 
   C  24    2.6799     1.7602     4.6203     1.7761     1.0416     2.6902 
   C  25    3.6767     3.0693     5.2641     1.8001     2.0693     2.7087 
   C  26    3.5322     2.7087     5.3622     2.0693     1.8001     3.0693 
   H  27    0.5572     1.5201     1.5200     2.4825     2.2884     2.0404 
   H  28    0.8743     1.2347     2.2901     2.7430     2.2146     2.6008 
   H  29    1.5679     2.1115     2.1115     3.5506     3.0875     3.2568 
   H  30    2.5120     3.1995     2.1115     4.5067     4.1517     4.0478 
   H  31    3.2380     4.0131     2.2901     5.1928     4.9340     4.6201 
   H  32    2.9082     3.8121     1.5200     4.7390     4.6402     4.0478 
   H  33    4.0750     5.0675     2.1114     5.1724     5.5456     4.2047 
   H  34    4.0600     5.0104     2.2901     4.8212     5.3371     3.8242 
   H  35    3.1879     4.1339     1.5200     4.0019     4.4738     3.0148 
   H  36    3.1879     4.1339     1.5201     4.9156     4.9081     4.1518 
   H  37    4.0601     5.0105     2.2901     5.7415     5.7745     4.9340 
   H  38    4.0750     5.0676     2.1115     5.5323     5.7167     4.6403 
   H  39    3.3913     3.1811     4.5015     1.4559     2.3300     1.8710 
   H  40    2.8621     1.8710     4.8552     2.3300     1.4559     3.1811 
   H  41    4.2806     3.6892     5.8093     2.3593     2.6893     3.2061 
   H  42    4.0814     3.2061     5.9510     2.6893     2.3593     3.6892 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7320     0.0000 
   C  21    3.0000     3.4641     0.0000 
   C  22    1.7321     3.0000     1.7321     0.0000 
   C  23    5.6062     4.0415     5.3125     6.1135     0.0000 
   C  24    5.2241     3.4922     6.0415     6.2805     2.0693     0.0000 
   C  25    6.3159     4.6536     6.3060     6.9962     1.0416     1.8002 
   C  26    6.1488     4.4241     6.6282     7.0703     1.8001     1.0417 
   H  27    2.1114     0.6200     3.1995     3.0634     3.5168     3.2329 
   H  28    2.2901     0.6201     4.0130     3.6201     3.7722     2.9678 
   H  29    1.5200     0.6201     3.8121     3.0635     4.5900     3.8350 
   H  30    0.6201     1.5200     3.5506     2.3521     5.5462     4.9396 
   H  31    0.6201     2.2901     3.3533     1.8397     6.2198     5.7676 
   H  32    0.6200     2.1114     2.4825     1.1121     5.7331     5.5634 
   H  33    3.0634     3.8121     0.6200     1.5201     5.9232     6.5850 
   H  34    3.6200     4.0130     0.6200     2.2901     5.4593     6.3755 
   H  35    3.0634     3.1995     0.6200     2.1115     4.7041     5.5142 
   H  36    1.1120     2.4825     2.1115     0.6201     5.8786     5.8656 
   H  37    1.8397     3.3533     2.2901     0.6200     6.6806     6.7392 
   H  38    2.3521     3.5505     1.5201     0.6200     6.4001     6.7270 
   H  39    5.8535     4.3808     5.2283     6.1916     0.6200     2.6893 
   H  40    5.2578     3.5458     6.3696     6.4533     2.6892     0.6199 
   H  41    6.9132     5.2633     6.7672     7.5393     1.4558     2.3594 
   H  42    6.6679     4.9366     7.2428     7.6489     2.3593     1.4559 

              C  25      C  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0416     0.0000 
   H  27    4.2048     4.0885     0.0000 
   H  28    4.2732     3.9409     0.8768     0.0000 
   H  29    5.1382     4.8165     1.2400     0.8769     0.0000 
   H  30    6.1732     5.9081     2.0379     1.9721     1.1120     0.0000 
   H  31    6.9139     6.7136     2.7145     2.8060     1.9721     0.8769 
   H  32    6.5148     6.4404     2.3520     2.7145     2.0379     1.2400 
   H  33    6.9103     7.2054     3.6267     4.3935     4.0841     3.6572 
   H  34    6.4796     6.8879     3.6980     4.5380     4.3935     4.1685 
   H  35    5.7052     6.0593     2.8441     3.6980     3.6268     3.5506 
   H  36    6.7094     6.7037     2.6328     3.0987     2.4825     1.7321 
   H  37    7.5404     7.5666     3.5064     3.9666     3.3111     2.4325 
   H  38    7.3244     7.4704     3.5505     4.1685     3.6572     2.9721 
   H  39    1.4558     2.3593     3.8164     4.1808     4.9586     5.8535 
   H  40    2.3593     1.4558     3.3911     2.9680     3.7967     4.9083 
   H  41    0.6200     1.4558     4.8020     4.8912     5.7545     6.7833 
   H  42    1.4558     0.6200     4.6386     4.4226     5.2909     6.3947 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    3.3110     2.4825     0.0000 
   H  34    3.9665     3.0986     0.8768     0.0000 
   H  35    3.5064     2.6328     1.2400     0.8768     0.0000 
   H  36    1.2731     0.4921     2.0380     2.7146     2.3521     0.0000 
   H  37    1.7320     1.2733     1.9721     2.8059     2.7145     0.8768 
   H  38    2.4324     1.7321     1.1121     1.9722     2.0380     1.2400 
   H  39    6.4727     5.9187     5.8471     5.3055     4.6099     6.0157 
   H  40    5.7642     5.6539     6.8866     6.7445     5.8726     5.9953 
   H  41    7.5148     7.0952     7.3787     6.9012     6.1574     7.2741 
   H  42    7.2186     6.9856     7.8172     7.5070     6.6766     7.2656 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 
   H  39    6.7800     6.4228     0.0000 
   H  40    6.8721     6.9365     3.3092     0.0000 
   H  41    8.0944     7.8446     1.6657     2.8787     0.0000 
   H  42    8.1334     8.0617     2.8787     1.6657     1.6658     0.0000 




ATOMIC CHARGES
   P   1    0.5288165694
   F   2   -0.2548027616
   F   3   -0.2548027616
   F   4   -0.2548027616
   F   5   -0.2548027616
   F   6   -0.2548027616
   F   7   -0.2548027616
   O   8   -0.2755434775
   O   9   -0.2620468235
   N  10   -0.1867470169
   N  11   -0.2498001857
   N  12   -0.0246886884
   N  13   -0.0251548797
   N  14   -0.1280393938
   C  15    0.4684922773
   C  16    0.0712911368
   C  17    0.1003269629
   C  18    0.3146860006
   C  19    0.1396251458
   C  20    0.1396251458
   C  21    0.0085778581
   C  22    0.0085778581
   C  23   -0.0471427351
   C  24   -0.0337344104
   C  25   -0.0609043137
   C  26   -0.0596562489
   H  27    0.0989891853
   H  28    0.0989891853
   H  29    0.0989891853
   H  30    0.0989891853
   H  31    0.0989891853
   H  32    0.0989891853
   H  33    0.0430318450
   H  34    0.0430318450
   H  35    0.0430318450
   H  36    0.0430318450
   H  37    0.0430318450
   H  38    0.0430318450
   H  39    0.0625789279
   H  40    0.0639476826
   H  41    0.0617795008
   H  42    0.0618234948


BOND ANGLES
   2    1    3    F    P    F    179.974
   2    1    4    F    P    F    119.999
   2    1    5    F    P    F    120.001
   2    1    6    F    P    F     59.999
   2    1    7    F    P    F     60.001
   3    1    4    F    P    F     60.001
   3    1    5    F    P    F     59.999
   3    1    6    F    P    F    120.001
   3    1    7    F    P    F    119.999
   4    1    5    F    P    F    120.001
   4    1    6    F    P    F     59.999
   4    1    7    F    P    F    179.974
   5    1    6    F    P    F    179.974
   5    1    7    F    P    F     59.999
   6    1    7    F    P    F    120.001
  12    8   15  Nar   O3   C2    119.999
  15   10   19   C2   N2   C3    120.001
  15   10   20   C2   N2   C3    120.001
  19   10   20   C3   N2   C3    119.999
  15   11   21   C2  Npl   C3    120.001
  15   11   22   C2  Npl   C3    120.001
  21   11   22   C3  Npl   C3    119.998
   8   12   13   O3  Nar  Nar    120.001
   8   12   18   O3  Nar  Car    120.001
  13   12   18  Nar  Nar  Car    119.998
  12   13   14  Nar  Nar  Nar    119.998
  13   14   17  Nar  Nar  Car    120.001
   8   15   10   O3   C2   N2    120.001
   8   15   11   O3   C2  Npl    119.999
  10   15   11   N2   C2  Npl    120.001
  17   16   18  Car  Car  Car    120.001
  17   16   23  Car  Car  Car    120.882
  18   16   23  Car  Car  Car    119.118
  14   17   16  Nar  Car  Car    120.001
  14   17   24  Nar  Car  Car    119.113
  16   17   24  Car  Car  Car    120.886
   9   18   12   O2  Car  Nar    119.998
   9   18   16   O2  Car  Car    120.001
  12   18   16  Nar  Car  Car    120.001
  10   19   30   N2   C3   HC     90.004
  10   19   31   N2   C3   HC    179.974
  10   19   32   N2   C3   HC     90.001
  30   19   31   HC   C3   HC     90.000
  30   19   32   HC   C3   HC    179.974
  31   19   32   HC   C3   HC     89.995
  10   20   27   N2   C3   HC     90.001
  10   20   28   N2   C3   HC    179.974
  10   20   29   N2   C3   HC     90.004
  27   20   28   HC   C3   HC     89.995
  27   20   29   HC   C3   HC    179.974
  28   20   29   HC   C3   HC     90.000
  11   21   33  Npl   C3   HC     90.000
  11   21   34  Npl   C3   HC    179.974
  11   21   35  Npl   C3   HC     90.000
  33   21   34   HC   C3   HC     90.000
  33   21   35   HC   C3   HC    179.974
  34   21   35   HC   C3   HC     90.000
  11   22   36  Npl   C3   HC     90.001
  11   22   37  Npl   C3   HC    179.974
  11   22   38  Npl   C3   HC     90.004
  36   22   37   HC   C3   HC     89.995
  36   22   38   HC   C3   HC    179.974
  37   22   38   HC   C3   HC     90.000
  16   23   25  Car  Car  Car    119.563
  16   23   39  Car  Car   HC    120.226
  25   23   39  Car  Car   HC    120.211
  17   24   26  Car  Car  Car    119.554
  17   24   40  Car  Car   HC    120.230
  26   24   40  Car  Car   HC    120.216
  23   25   26  Car  Car  Car    119.555
  23   25   41  Car  Car   HC    120.220
  26   25   41  Car  Car   HC    120.225
  24   26   25  Car  Car  Car    119.560
  24   26   42  Car  Car   HC    120.215
  25   26   42  Car  Car   HC    120.225


TORSION ANGLES
  15    8   12   13      0.026
  15    8   12   18    179.974
  12    8   15   10      0.026
  12    8   15   11    179.974
  19   10   15    8    179.974
  19   10   15   11      0.026
  20   10   15    8      0.026
  20   10   15   11    179.974
  15   10   19   30    179.974
  15   10   19   31      0.026
  15   10   19   32      0.026
  20   10   19   30      0.026
  20   10   19   31    179.974
  20   10   19   32    179.974
  15   10   20   27      0.026
  15   10   20   28      0.026
  15   10   20   29    179.974
  19   10   20   27    179.974
  19   10   20   28    179.974
  19   10   20   29      0.026
  21   11   15    8      0.026
  21   11   15   10    179.974
  22   11   15    8    179.974
  22   11   15   10      0.026
  15   11   21   33    179.974
  15   11   21   34    180.000
  15   11   21   35      0.026
  22   11   21   33      0.026
  22   11   21   34    180.000
  22   11   21   35    179.974
  15   11   22   36      0.026
  15   11   22   37      0.026
  15   11   22   38    179.974
  21   11   22   36    179.974
  21   11   22   37    179.974
  21   11   22   38      0.026
   8   12   13   14    179.974
  18   12   13   14      0.026
   8   12   18    9      0.026
   8   12   18   16    179.974
  13   12   18    9    179.974
  13   12   18   16      0.026
  12   13   14   17      0.026
  13   14   17   16      0.026
  13   14   17   24    179.974
  18   16   17   14      0.026
  18   16   17   24    179.974
  23   16   17   14    179.974
  23   16   17   24      0.026
  17   16   18    9    179.974
  17   16   18   12      0.026
  23   16   18    9      0.026
  23   16   18   12    179.974
  17   16   23   25      0.026
  17   16   23   39    179.974
  18   16   23   25    179.974
  18   16   23   39      0.026
  14   17   24   26    179.974
  14   17   24   40      0.026
  16   17   24   26      0.026
  16   17   24   40    179.974
  16   23   25   26      0.026
  16   23   25   41    179.974
  39   23   25   26    179.974
  39   23   25   41      0.026
  17   24   26   25      0.026
  17   24   26   42    179.974
  40   24   26   25    179.974
  40   24   26   42      0.026
  23   25   26   24      0.026
  23   25   26   42    179.974
  41   25   26   24    179.974
  41   25   26   42      0.026