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HATU
HATU ID: API-9453
CAS:148893-10-1
Supplier:APIchem

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SMILES:O(n1nnc2c1nccc2)C(=[N+](C)C)N(C)C	ChemMol.com
FORMULA: C10H15N6O+
MASS: 235.2657
EXACT MASS: 235.1307341
TOTAL CHARGE: 1
INTERATOMIC DISTANCES

              O   1      N   2      N   3      N   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    1.7321     0.0000 
   N   3    1.7320     1.7320     0.0000 
   N   4    1.0000     2.0000     2.6457     0.0000 
   N   5    1.7764     1.8352     3.0842     0.9941     0.0000 
   N   6    2.2532     3.7755     3.9112     1.8228     2.5963     0.0000 
   N   7    2.5788     2.8139     4.0464     1.6095     0.9940     2.5577 
   C   8    1.0000     1.0000     1.0000     1.7320     2.0845     3.2470 
   C   9    1.7763     2.9905     3.5071     0.9941     1.6096     1.0000 
   C  10    2.6458     1.0000     2.0000     3.0000     2.7491     4.7666 
   C  11    2.0000     1.0000     2.6457     1.7320     1.0957     3.5355 
   C  12    2.0001     2.6458     1.0000     3.0000     3.6730     3.8193 
   C  13    2.6458     2.0000     1.0000     3.4641     3.7017     4.8748 
   C  14    2.5819     3.3731     4.2573     1.6118     1.6095     1.7321 
   C  15    3.4783     4.3731     5.1910     2.5577     2.5962     2.0001 
   C  16    3.7443     4.9432     5.4721     2.9792     3.3000     1.7321 
   C  17    3.2418     4.6904     4.9112     2.6956     3.3000     1.0000 
   H  18    1.4956     1.1766     2.5120     1.1120     0.6596     2.9198 
   H  19    2.3716     1.6200     3.2379     1.8396     0.9280     3.5237 
   H  20    2.5558     1.1766     2.9082     2.3520     1.6537     4.1525 
   H  21    2.9083     1.1765     2.5557     3.0633     2.6108     4.8790 
   H  22    3.2380     1.6200     2.3716     3.6200     3.3406     5.3828 
   H  23    2.5121     1.1766     1.4955     3.0633     3.0112     4.7333 
   H  24    2.5558     2.9083     1.1766     3.5505     4.1502     4.4388 
   H  25    2.3716     3.2380     1.6200     3.3532     4.1183     3.8923 
   H  26    1.4956     2.5121     1.1766     2.4825     3.2443     3.1998 
   H  27    2.5121     1.4956     1.1766     3.1995     3.2884     4.7646 
   H  28    3.2380     2.3716     1.6200     4.0130     4.1599     5.4788 
   H  29    2.9083     2.5558     1.1766     3.8121     4.1666     5.0592 
   H  30    3.9874     4.7178     5.6729     3.0272     2.8922     2.6201 
   H  31    4.3603     5.5553     6.0858     3.5979     3.8842     2.2901 
   H  32    3.6503     5.1882     5.2538     3.2152     3.8842     1.4157 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    3.0518     0.0000 
   C   9    1.6118     2.6707     0.0000 
   C  10    3.6853     1.7321     3.9901     0.0000 
   C  11    1.9642     1.7320     2.6031     1.7320     0.0000 
   C  12    4.5574     1.7321     3.6729     3.0001     3.4641     0.0000 
   C  13    4.6944     1.7321     4.3906     1.7321     3.0000     1.7320 
   C  14    0.9941     3.3251     1.0001     4.3322     2.7036     4.5611 
   C  15    1.8228     4.2883     1.7321     5.3305     3.6833     5.4049 
   C  16    2.6956     4.6690     2.0000     5.9342     4.3920     5.5054 
   C  17    2.9792     4.2280     1.7320     5.6892     4.3309     4.7955 
   H  18    1.6477     1.5200     2.0037     2.1115     0.6200     3.1995 
   H  19    1.5316     2.2900     2.5371     2.2900     0.6200     4.0131 
   H  20    2.4021     2.1114     3.2103     1.5200     0.6200     3.8121 
   H  21    3.4660     2.1114     4.0221     0.6199     1.5200     3.5505 
   H  22    4.2542     2.2901     4.6100     0.6200     2.2901     3.3533 
   H  23    3.9898     1.5200     4.0537     0.6200     2.1114     2.4825 
   H  24    5.0703     2.1115     4.2686     3.0634     3.8121     0.6199 
   H  25    4.9497     2.2901     3.9028     3.6200     4.0130     0.6200 
   H  26    4.0743     1.5201     3.0866     3.0634     3.1995     0.6200 
   H  27    4.2803     1.5201     4.1698     1.1121     2.4825     2.1115 
   H  28    5.1530     2.2901     4.9607     1.8397     3.3533     2.2901 
   H  29    5.1500     2.1115     4.6838     2.3520     3.5505     1.5200 
   H  30    1.9872     4.7377     2.2901     5.6395     3.9397     5.9474 
   H  31    3.2152     5.2887     2.6200     6.5436     4.9793     6.0949 
   H  32    3.5979     4.6491     2.2900     6.1812     4.8918     5.0300 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.0512     0.0000 
   C  15    6.0198     1.0000     0.0000 
   C  16    6.3815     1.7320     1.0000     0.0000 
   C  17    5.8725     2.0000     1.7321     1.0001     0.0000 
   H  18    3.0634     2.2211     3.2191     3.8565     3.7355     0.0000 
   H  19    3.6200     2.4065     3.3355     4.1358     4.2131     0.8768 
   H  20    3.0634     3.2333     4.1880     4.9473     4.9323     1.2400 
   H  21    2.3520     4.2203     5.2031     5.8907     5.7503     2.0379 
   H  22    1.8397     4.9350     5.9313     6.5500     6.3087     2.7145 
   H  23    1.1121     4.5269     5.5249     6.0412     5.6953     2.3520 
   H  24    1.5200     5.1345     5.9988     6.1211     5.4153     3.6267 
   H  25    2.2900     4.8444     5.6233     5.6160     4.8274     3.6980 
   H  26    2.1114     4.0015     4.8175     4.8908     4.1755     2.8441 
   H  27    0.6200     4.7340     5.7226     6.1695     5.7480     2.6328 
   H  28    0.6200     5.5768     6.5576     6.9578     6.4745     3.5064 
   H  29    0.6199     5.4211     6.3637     6.6449     6.0584     3.5505 
   H  30    6.4598     1.4158     0.6200     1.4158     2.2901     3.5435 
   H  31    6.9997     2.2900     1.4157     0.6200     1.4158     4.4568 
   H  32    6.2364     2.6200     2.2901     1.4158     0.6200     4.2866 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.9721     1.1121     0.0000 
   H  22    2.8059     1.9721     0.8768     0.0000 
   H  23    2.7145     2.0379     1.2400     0.8769     0.0000 
   H  24    4.3934     4.0841     3.6571     3.3111     2.4825     0.0000 
   H  25    4.5379     4.3934     4.1684     3.9665     3.0986     0.8768 
   H  26    3.6980     3.6267     3.5504     3.5064     2.6328     1.2400 
   H  27    3.0986     2.4825     1.7320     1.2732     0.4921     2.0380 
   H  28    3.9665     3.3110     2.4323     1.7320     1.2732     1.9721 
   H  29    4.1684     3.6571     2.9720     2.4324     1.7320     1.1121 
   H  30    3.5143     4.3881     5.4506     6.2232     5.8878     6.5312 
   H  31    4.6943     5.5220     6.4858     7.1581     6.6589     6.7125 
   H  32    4.8043     5.5003     6.2785     6.7979     6.1451     5.6452 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    2.7145     2.3521     0.0000 
   H  28    2.8059     2.7145     0.8768     0.0000 
   H  29    1.9721     2.0380     1.2400     0.8768     0.0000 
   H  30    6.1929     5.3715     6.1227     6.9751     6.8366     0.0000 
   H  31    6.1822     5.4777     6.7894     7.5772     7.2571     1.6199 
   H  32    4.9877     4.4159     6.1610     6.8481     6.3715     2.8060 

              H  31      H  32
              ----------------------
   H  31    0.0000 
   H  32    1.6201     0.0000 



ATOMIC CHARGES
   O   1   -0.2771038102
   N   2   -0.1867475366
   N   3   -0.2498007058
   N   4   -0.0448916091
   N   5   -0.0266299019
   N   6   -0.2317247563
   N   7   -0.1249900482
   C   8    0.4684468631
   C   9    0.2198798196
   C  10    0.1396251433
   C  11    0.1396251433
   C  12    0.0085778557
   C  13    0.0085778557
   C  14    0.1350852436
   C  15   -0.0292931185
   C  16   -0.0413821661
   C  17    0.0301801911
   H  18    0.0989891853
   H  19    0.0989891853
   H  20    0.0989891853
   H  21    0.0989891853
   H  22    0.0989891853
   H  23    0.0989891853
   H  24    0.0430318450
   H  25    0.0430318450
   H  26    0.0430318450
   H  27    0.0430318450
   H  28    0.0430318450
   H  29    0.0430318450
   H  30    0.0640930246
   H  31    0.0633320732
   H  32    0.0830142575


BOND ANGLES
   4    1    8  Nar   O3   C2    119.996
   8    2   10   C2   N2   C3    120.003
   8    2   11   C2   N2   C3    119.995
  10    2   11   C3   N2   C3    120.001
   8    3   12   C2  Npl   C3    120.003
   8    3   13   C2  Npl   C3    120.007
  12    3   13   C3  Npl   C3    119.990
   1    4    5   O3  Nar  Nar    125.956
   1    4    9   O3  Nar  Car    125.944
   5    4    9  Nar  Nar  Car    108.100
   4    5    7  Nar  Nar  Nar    108.101
   9    6   17  Car  Nar  Car    119.999
   5    7   14  Nar  Nar  Car    108.103
   1    8    2   O3   C2   N2    120.003
   1    8    3   O3   C2  Npl    120.001
   2    8    3   N2   C2  Npl    119.995
   4    9    6  Nar  Car  Nar    132.151
   4    9   14  Nar  Car  Car    107.848
   6    9   14  Nar  Car  Car    120.001
   2   10   21   N2   C3   HC     89.997
   2   10   22   N2   C3   HC    179.974
   2   10   23   N2   C3   HC     89.996
  21   10   22   HC   C3   HC     90.007
  21   10   23   HC   C3   HC    179.974
  22   10   23   HC   C3   HC     90.000
   2   11   18   N2   C3   HC     90.003
   2   11   19   N2   C3   HC    179.974
   2   11   20   N2   C3   HC     89.997
  18   11   19   HC   C3   HC     90.000
  18   11   20   HC   C3   HC    179.974
  19   11   20   HC   C3   HC     90.000
   3   12   24  Npl   C3   HC     90.005
   3   12   25  Npl   C3   HC    179.974
   3   12   26  Npl   C3   HC     89.994
  24   12   25   HC   C3   HC     90.007
  24   12   26   HC   C3   HC    179.974
  25   12   26   HC   C3   HC     89.994
   3   13   27  Npl   C3   HC     89.999
   3   13   28  Npl   C3   HC    179.974
   3   13   29  Npl   C3   HC     90.008
  27   13   28   HC   C3   HC     89.991
  27   13   29   HC   C3   HC    179.974
  28   13   29   HC   C3   HC     90.002
   7   14    9  Nar  Car  Car    107.848
   7   14   15  Nar  Car  Car    132.151
   9   14   15  Car  Car  Car    120.001
  14   15   16  Car  Car  Car    119.999
  14   15   30  Car  Car   HC    120.001
  16   15   30  Car  Car   HC    120.001
  15   16   17  Car  Car  Car    120.001
  15   16   31  Car  Car   HC    119.998
  17   16   31  Car  Car   HC    120.002
   6   17   16  Nar  Car  Car    120.001
   6   17   32  Nar  Car   HC    119.998
  16   17   32  Car  Car   HC    120.002


TORSION ANGLES
   8    1    4    5      0.026
   8    1    4    9    179.974
   4    1    8    2      0.026
   4    1    8    3    179.974
  10    2    8    1    179.974
  10    2    8    3      0.026
  11    2    8    1      0.026
  11    2    8    3    179.974
   8    2   10   21    179.974
   8    2   10   22      0.026
   8    2   10   23      0.026
  11    2   10   21      0.026
  11    2   10   22    179.974
  11    2   10   23    179.974
   8    2   11   18      0.026
   8    2   11   19    179.974
   8    2   11   20    179.974
  10    2   11   18    179.974
  10    2   11   19      0.026
  10    2   11   20      0.026
  12    3    8    1      0.026
  12    3    8    2    179.974
  13    3    8    1    179.974
  13    3    8    2      0.026
   8    3   12   24    179.974
   8    3   12   25      0.026
   8    3   12   26      0.026
  13    3   12   24      0.026
  13    3   12   25    179.974
  13    3   12   26    179.974
   8    3   13   27      0.026
   8    3   13   28      0.026
   8    3   13   29    179.974
  12    3   13   27    179.974
  12    3   13   28    179.974
  12    3   13   29      0.026
   1    4    5    7    179.974
   9    4    5    7      0.026
   1    4    9    6      0.026
   1    4    9   14    179.974
   5    4    9    6    179.974
   5    4    9   14      0.026
   4    5    7   14      0.026
  17    6    9    4    179.974
  17    6    9   14      0.026
   9    6   17   16      0.026
   9    6   17   32    179.974
   5    7   14    9      0.026
   5    7   14   15    179.974
   4    9   14    7      0.026
   4    9   14   15    179.974
   6    9   14    7    179.974
   6    9   14   15      0.026
   7   14   15   16    179.974
   7   14   15   30      0.026
   9   14   15   16      0.026
   9   14   15   30    179.974
  14   15   16   17      0.026
  14   15   16   31    179.974
  30   15   16   17    179.974
  30   15   16   31      0.026
  15   16   17    6      0.026
  15   16   17   32    179.974
  31   16   17    6    179.974
  31   16   17   32      0.026