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(Benzotriazol-1-yloxy)dipyrrolidinocarbenium hexafluorophosphate
(Benzotriazol-1-yloxy)dipyrrolidinocarbenium hexafluorophosphate ID: API-28854
CAS:105379-24-6
Supplier:APIchem

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SMILES:[O+](=C(N1CCCC1)N1CCCC1)n1nnc2c1cccc2.[P-](F)(F)(F)(F)(F)F	ChemMol.com
FORMULA: C15H20F6N5OP
MASS: 431.3164
EXACT MASS: 431.1309662
INTERATOMIC DISTANCES

              O   1      N   2      C   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    1.2491     0.0000 
   C   3    1.2528     2.1686     0.0000 
   N   4    2.2277     1.2526     2.6133     0.0000 
   N   5    3.2275     2.0167     3.8234     1.2459     0.0000 
   C   6    2.2274     1.2491     3.3491     2.0239     2.0160     0.0000 
   P   7    6.1458     6.6426     4.9271     6.2037     7.2823     7.8823 
   N   8    2.1686     3.3100     1.2491     3.8622     5.0657     4.3944 
   N   9    2.1676     2.5047     1.2509     2.2986     3.5272     3.7492 
   C  10    3.2344     2.0228     4.1681     2.0239     1.2466     1.2500 
   F  11    7.2509     7.6342     6.0635     7.0559     8.0416     8.8525 
   F  12    7.2531     7.8282     6.0117     7.4375     8.5269     9.0739 
   F  13    6.2741     6.9776     5.0214     6.7513     7.9143     8.2257 
   F  14    5.1025     5.7474     3.8558     5.5008     6.6679     6.9965 
   F  15    5.0994     5.4802     3.9360     4.9727     6.0348     6.7069 
   F  16    6.2692     6.5335     5.1443     5.8752     6.8229     7.7282 
   C  17    2.8191     2.2791     4.0643     3.2539     3.1968     1.2471 
   C  18    2.6112     2.2981     2.2296     1.4824     2.5510     3.3898 
   C  19    2.6133     3.8622     2.2277     4.6920     5.8056     4.7227 
   C  20    3.3491     4.3944     2.2274     4.7227     5.9648     5.5485 
   C  21    3.3435     3.7443     2.2239     3.3862     4.5507     4.9842 
   C  22    4.3528     3.2026     5.3694     3.2539     2.2800     2.1634 
   C  23    4.0558     3.3723     5.2918     4.1350     3.7252     2.1625 
   C  24    4.1659     4.2287     3.2350     3.5014     4.4683     5.3885 
   C  25    3.8272     3.5306     3.2363     2.5530     3.3423     4.5567 
   C  26    3.8309     5.0734     3.2358     5.8137     6.9722     5.9718 
   C  27    4.1681     5.3325     3.2344     5.8275     7.0531     6.3937 
   C  28    4.6850     3.7288     5.8446     4.1350     3.3714     2.4978 

              P   7      N   8      N   9      C  10      F  11      F  12
              ------------------------------------------------------------------
   P   7    0.0000 
   N   8    4.7558     0.0000 
   N   9    4.1394     2.1640     0.0000 
   C  10    8.2257     5.3325     4.2296     0.0000 
   F  11    1.2471     5.9795     5.1628     9.0739     0.0000 
   F  12    1.2471     5.6710     5.3247     9.4567     1.2500     0.0000 
   F  13    1.2500     4.5372     4.5161     8.7360     2.1634     1.2471 
   F  14    1.2507     3.5444     3.2712     7.4863     2.4978     2.1625 
   F  15    1.2507     4.0195     3.0005     6.9965     2.1625     2.4978 
   F  16    1.2500     5.2701     4.1230     7.8823     1.2471     2.1634 
   C  17    8.8525     4.8954     4.7252     2.1634     9.8850    10.0059 
   C  18    4.7447     3.3470     1.2528     3.5017     5.5738     5.9856 
   C  19    5.8124     1.2526     3.3469     5.8275     7.0554     6.6071 
   C  20    3.8112     1.2491     2.6105     6.3937     5.0580     4.5848 
   C  21    2.8985     2.6073     1.2442     5.3850     3.9257     4.0971 
   C  22    9.4567     6.4973     5.4767     1.2471    10.2786    10.6914 
   C  23   10.0100     6.1460     5.8707     2.4978    11.0047    11.1835 
   C  24    2.8820     3.8252     2.0218     5.5080     3.5753     4.1246 
   C  25    4.1280     4.1653     2.0239     4.4689     4.7409     5.3665 
   C  26    5.7044     2.0250     4.1661     7.0605     6.9432     6.2890 
   C  27    4.5442     2.0228     3.8260     7.3552     5.7681     5.0580 
   C  28   10.2826     6.8482     6.1886     2.1625    11.1835    11.4963 

              F  13      F  14      F  15      F  16      C  17      C  18
              ------------------------------------------------------------------
   F  13    0.0000 
   F  14    1.2507     0.0000 
   F  15    2.1654     1.2500     0.0000 
   F  16    2.5000     2.1654     1.2507     0.0000 
   C  17    9.0739     7.8783     7.7241     8.8047     0.0000 
   C  18    5.3698     4.1280     3.5043     4.3948     4.5527     0.0000 
   C  19    5.4057     4.5679     5.1953     6.4398     4.9092     4.4514 
   C  20    3.3948     2.5610     3.3349     4.5442     6.1252     3.8609 
   C  21    3.3673     2.1183     1.7641     2.9306     5.9685     2.0209 
   C  22    9.9824     8.7324     8.2219     9.0739     2.5000     4.7189 
   C  23   10.2826     9.0739     8.8525     9.8891     1.2507     5.5465 
   C  24    3.7547     2.6324     1.6433     2.3747     6.5077     2.0237 
   C  25    4.9926     3.8338     2.8939     3.5043     5.7549     1.2507 
   C  26    5.0444     4.4670     5.3488     6.5390     6.1470     5.3700 
   C  27    3.8112     3.3349     4.3369     5.4681     6.7860     5.0786 
   C  28   10.6952     9.4567     9.0739    10.0100     2.1654     5.6156 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.0239     0.0000 
   C  21    3.8575     2.4271     0.0000 
   C  22    6.8857     7.5964     6.6284     0.0000 
   C  23    6.1300     7.3746     7.1136     2.1654     0.0000 
   C  24    5.0777     3.6596     1.2515     6.7048     7.5507     0.0000 
   C  25    5.3690     4.3550     2.0226     5.6156     6.6874     1.2509 
   C  26    1.2526     2.0228     4.3529     8.1339     7.3570     5.6041 
   C  27    2.0239     1.2500     3.6593     8.5139     8.0298     4.8730 
   C  28    7.0166     8.0298     7.3999     1.2507     1.2500     7.6364 

              C  25      C  26      C  27      C  28
              --------------------------------------------
   C  25    0.0000 
   C  26    6.1250     0.0000 
   C  27    5.6048     1.2491     0.0000 
   C  28    6.6280     8.2651     8.8146     0.0000 



ATOMIC CHARGES
   O   1   -0.0298352895
   N   2    0.1347632479
   C   3    0.5460334580
   N   4    0.0198832597
   N   5   -0.1220916692
   C   6    0.1948196552
   P   7    0.5288165694
   N   8   -0.2124338814
   N   9   -0.2124338814
   C  10    0.1303187583
   F  11   -0.2548027616
   F  12   -0.2548027616
   F  13   -0.2548027616
   F  14   -0.2548027616
   F  15   -0.2548027616
   F  16   -0.2548027616
   C  17    0.0290657964
   C  18    0.1003685983
   C  19    0.1003685983
   C  20    0.1003685983
   C  21    0.1003685983
   C  22    0.0227859173
   C  23    0.0019203645
   C  24    0.0235048627
   C  25    0.0235048627
   C  26    0.0235048627
   C  27    0.0235048627
   C  28    0.0017104201


BOND ANGLES
   2    1    3  Nar   O3   C2    120.167
   1    2    4   O3  Nar  Nar    125.858
   1    2    6   O3  Nar  Car    126.145
   4    2    6  Nar  Nar  Car    107.997
   1    3    8   O3   C2  Nam    120.167
   1    3    9   O3   C2  Nam    119.934
   8    3    9  Nam   C2  Nam    119.899
   2    4    5  Nar  Nar  Nar    107.636
   4    5   10  Nar  Nar  Car    108.584
   2    6   10  Nar  Car  Car    108.072
   2    6   17  Nar  Car  Car    131.851
  10    6   17  Car  Car  Car    120.077
  11    7   12    F    P    F     60.153
  11    7   13    F    P    F    120.077
  11    7   14    F    P    F    179.906
  11    7   15    F    P    F    119.941
  11    7   16    F    P    F     59.923
  12    7   13    F    P    F     59.923
  12    7   14    F    P    F    119.941
  12    7   15    F    P    F    179.906
  12    7   16    F    P    F    120.077
  13    7   14    F    P    F     60.018
  13    7   15    F    P    F    119.982
  13    7   16    F    P    F    179.974
  14    7   15    F    P    F     59.965
  14    7   16    F    P    F    119.982
  15    7   16    F    P    F     60.018
   3    8   19   C2  Nam   C3    125.858
   3    8   20   C2  Nam   C3    126.145
  19    8   20   C3  Nam   C3    107.997
   3    9   18   C2  Nam   C3    125.876
   3    9   21   C2  Nam   C3    126.068
  18    9   21   C3  Nam   C3    108.055
   6   10   22  Car  Car  Car    120.077
   5   10    6  Nar  Car  Car    107.710
   5   10   22  Nar  Car  Car    132.214
   6   17   23  Car  Car  Car    119.941
   9   18   25  Nam   C3   C3    107.888
   8   19   26  Nam   C3   C3    107.861
   8   20   27  Nam   C3   C3    108.072
   9   21   24  Nam   C3   C3    108.215
  10   22   28  Car  Car  Car    119.941
  17   23   28  Car  Car  Car    119.982
  21   24   25   C3   C3   C3    107.854
  18   25   24   C3   C3   C3    107.989
  19   26   27   C3   C3   C3    107.997
  20   27   26   C3   C3   C3    108.072
  22   28   23  Car  Car  Car    119.982


TORSION ANGLES
   4    2    1    3      0.026
   6    2    1    3    179.974
   8    3    1    2    179.974
   9    3    1    2      0.026
   5    4    2    1    179.974
   5    4    2    6      0.026
  10    5    4    2      0.026
  10    6    2    1    179.974
  10    6    2    4      0.026
  17    6    2    1      0.026
  17    6    2    4    179.974
  19    8    3    1      0.026
  19    8    3    9    179.974
  20    8    3    1    179.974
  20    8    3    9      0.026
  18    9    3    1      0.026
  18    9    3    8    179.974
  21    9    3    1    179.974
  21    9    3    8      0.026
  22   10    6    2    179.974
  22   10    6   17      0.026
   5   10    6    2      0.026
   5   10    6   17    179.974
  23   17    6    2    179.974
  23   17    6   10      0.026
  25   18    9    3    179.974
  25   18    9   21      0.026
  26   19    8    3    179.974
  26   19    8   20      0.026
  27   20    8    3    179.974
  27   20    8   19      0.026
  24   21    9    3    179.974
  24   21    9   18      0.026
  28   22   10    6      0.026
  28   22   10    5    179.974
  28   23   17    6      0.026
  25   24   21    9      0.026
  24   25   18    9      0.026
  27   26   19    8      0.026
  26   27   20    8      0.026
  22   28   23   17      0.026
   6   10    5    4      0.026
  22   10    5    4    179.974
  18   25   24   21      0.026
  20   27   26   19      0.026
  23   28   22   10      0.026