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2-isobutylpiperazine dihydrochloride
2-isobutylpiperazine dihydrochloride ID: AN-2918
CAS:859140-29-7
Supplier:AN PharmaTech Co Ltd

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SMILES:Cl.Cl.N1C(CC(C)C)CNCC1	44828688
FORMULA: C8H20Cl2N2
MASS: 215.1638
EXACT MASS: 214.1003540
INTERATOMIC DISTANCES

             Cl   1     Cl   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    2.5000     0.0000 
   N   3    5.8898     3.5833     0.0000 
   N   4    7.8211     5.4148     2.0000     0.0000 
   C   5    6.1853     3.7293     1.0000     1.7320     0.0000 
   C   6    5.6201     3.1201     1.7320     2.6457     1.0000     0.0000 
   C   7    7.1762     4.7061     1.7320     1.0000     1.0000     1.7320 
   C   8    6.1768     3.7152     2.6457     2.9999     1.7320     1.0000 
   C   9    6.6605     4.4735     1.0001     1.7321     1.7321     2.6458 
   C  10    7.5896     5.3153     1.7321     1.0001     2.0000     3.0000 
   C  11    5.8720     3.5540     3.4641     4.0000     2.6458     1.7321 
   C  12    7.1689     4.6950     2.9999     2.6457     2.0000     1.7320 
   H  13    5.5725     3.1310     0.8743     2.2901     0.6200     0.8743 
   H  14    5.1582     2.6705     2.1828     3.2657     1.5967     0.6200 
   H  15    5.1628     2.6795     1.4156     2.8114     1.0813     0.6200 
   H  16    7.7329     5.2474     2.3451     1.0812     1.5967     2.1829 
   H  17    7.0181     4.5213     2.0295     1.5968     1.0812     1.4155 
   H  18    6.5749     4.1629     3.2380     3.3533     2.2901     1.6200 
   H  19    5.3014     3.0587     0.6200     2.6200     1.4158     1.8396 
   H  20    6.2234     4.1585     1.0813     2.3451     2.0295     2.8113 
   H  21    7.0195     4.9382     1.5968     2.0295     2.3451     3.2656 
   H  22    7.7241     5.5543     2.0295     1.5968     2.5068     3.4977 
   H  23    8.2096     5.9274     2.3451     1.0813     2.5068     3.4977 
   H  24    8.4263     6.0044     2.6200     0.6200     2.2901     3.1407 
   H  25    7.1233     4.6250     2.4824     2.0402     1.4955     1.5200 
   H  26    7.7850     5.3062     3.3532     2.6008     2.3715     2.2901 
   H  27    7.2673     4.8439     3.5504     3.2566     2.5558     2.1114 
   H  28    6.4773     4.1738     3.8121     4.0478     2.9083     2.1115 
   H  29    5.7627     3.5928     4.0130     4.6200     3.2380     2.2901 
   H  30    5.2702     2.9342     3.1995     4.0477     2.5121     1.5201 
   H  31    2.6926     1.0000     3.2118     5.1764     3.6215     3.2672 
   H  32    1.0000     2.6926     5.6715     7.6580     6.1209     5.7031 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    2.0000     3.4641     0.0000 
   C  10    1.7321     3.6055     1.0000     0.0000 
   C  11    3.0000     1.0001     4.3590     4.5826     0.0000 
   C  12    1.7320     1.0000     3.6055     3.4641     1.7321     0.0000 
   H  13    1.6200     1.8396     1.8397     2.3716     2.6009     2.3715 
   H  14    2.3451     1.0813     3.1512     3.5889     1.4157     2.0296 
   H  15    2.0296     1.5967     2.4060     2.9562     2.1829     2.3451 
   H  16    0.6200     2.1943     2.5068     2.0295     3.1671     1.6278 
   H  17    0.6200     1.4331     2.5069     2.3452     2.4267     1.1266 
   H  18    2.3716     0.6201     4.0131     4.0602     0.8743     0.8743 
   H  19    2.2901     2.8291     1.4158     2.2901     3.5191     3.3532 
   H  20    2.5068     3.7220     0.6200     1.5967     4.5430     4.0023 
   H  21    2.5068     4.0760     0.6199     1.0812     4.9779     4.1712 
   H  22    2.3451     4.1712     1.0812     0.6199     5.1331     4.0760 
   H  23    2.0295     4.0023     1.5967     0.6200     4.9969     3.7220 
   H  24    1.4158     3.3532     2.2901     1.4158     4.3433     2.8291 
   H  25    1.1120     1.1766     3.0148     2.8441     2.1115     0.6200 
   H  26    1.8396     1.6200     3.8242     3.5191     2.2901     0.6200 
   H  27    2.3520     1.1766     4.2047     4.0841     1.5201     0.6200 
   H  28    3.0634     1.1767     4.6403     4.7391     0.6200     1.5201 
   H  29    3.6200     1.6200     4.9340     5.1928     0.6200     2.2901 
   H  30    3.0634     1.1766     4.1518     4.5068     0.6200     2.1114 
   H  31    4.6212     4.0589     3.9694     4.8985     4.1273     4.9714 
   H  32    7.1208     6.3894     6.3329     7.3038     6.2358     7.3529 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.3134     0.0000 
   H  15    0.5870     0.7970     0.0000 
   H  16    2.2128     2.7657     2.5703     0.0000 
   H  17    1.6309     1.9785     1.8728     0.7971     0.0000 
   H  18    2.4522     1.6310     2.2128     2.4188     1.7577     0.0000 
   H  19    1.0000     2.1354     1.3414     2.9097     2.4959     3.4457 
   H  20    1.9445     3.2325     2.4433     3.0556     2.9499     4.3066 
   H  21    2.4530     3.7661     3.0115     2.9498     3.0556     4.6160 
   H  22    2.7883     4.0618     3.3739     2.6462     2.9532     4.6482 
   H  23    2.9379     4.1032     3.5153     2.1561     2.6463     4.4011 
   H  24    2.8736     3.7574     3.3701     1.2045     1.9203     3.6200 
   H  25    1.9649     1.9809     2.0775     1.0721     0.5128     1.3471 
   H  26    2.8315     2.6368     2.8867     1.5205     1.3368     1.4158 
   H  27    2.8559     2.2546     2.7298     2.2179     1.7447     0.6950 
   H  28    2.9814     1.9301     2.6421     3.1078     2.4516     0.6950 
   H  29    3.1408     1.8778     2.6726     3.7774     3.0447     1.4158 
   H  30    2.3258     1.0255     1.8217     3.3424     2.5565     1.3470 
   H  31    3.0018     2.9780     2.7060     5.2122     4.5685     4.5908 
   H  32    5.5010     5.3238     5.1766     7.7091     7.0486     6.8538 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.2046     0.0000 
   H  21    1.9203     0.7971     0.0000 
   H  22    2.4959     1.5278     0.7846     0.0000 
   H  23    2.9097     2.1652     1.5278     0.7971     0.0000 
   H  24    3.2400     2.9097     2.4959     1.9203     1.2046     0.0000 
   H  25    2.8995     3.4416     3.5680     3.4563     3.1111     2.2731 
   H  26    3.7759     4.2855     4.3462     4.1391     3.6763     2.6457 
   H  27    3.8536     4.5783     4.7786     4.6958     4.3354     3.4073 
   H  28    3.9474     4.8916     5.2512     5.3199     5.0924     4.3108 
   H  29    4.0130     5.0842     5.5539     5.7360     5.6144     4.9591 
   H  30    3.1552     4.2565     4.7701     5.0165     4.9773     4.4626 
   H  31    2.6136     3.5514     4.3483     5.0372     5.5185     5.7904 
   H  32    5.0578     5.8352     6.6179     7.3610     7.9194     8.2752 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2400     0.8768     0.0000 
   H  28    2.0380     1.9722     1.1121     0.0000 
   H  29    2.7145     2.8059     1.9721     0.8768     0.0000 
   H  30    2.3521     2.7145     2.0379     1.2399     0.8768     0.0000 
   H  31    4.7773     5.5523     5.2321     4.7376     4.2879     3.5205 
   H  32    7.2231     7.9547     7.5316     6.8541     6.2198     5.6177 

              H  31      H  32
              ----------------------
   H  31    0.0000 
   H  32    2.5000     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1453996612
  Cl   2   -0.1453996612
   N   3   -0.3108352675
   N   4   -0.3133023553
   C   5    0.0203881973
   C   6   -0.0340251854
   C   7    0.0113718112
   C   8   -0.0452730819
   C   9    0.0087305361
   C  10    0.0085038699
   C  11   -0.0626155625
   C  12   -0.0626155625
   H  13    0.0472829261
   H  14    0.0283132192
   H  15    0.0283132192
   H  16    0.0439244193
   H  17    0.0439244193
   H  18    0.0295973027
   H  19    0.1222852916
   H  20    0.0436522362
   H  21    0.0436522362
   H  22    0.0436442455
   H  23    0.0436442455
   H  24    0.1220357029
   H  25    0.0232338561
   H  26    0.0232338561
   H  27    0.0232338561
   H  28    0.0232338561
   H  29    0.0232338561
   H  30    0.0232338561
   H  31    0.1453996612
   H  32    0.1453996612


BOND ANGLES
   5    3    9   C3   N3   C3    120.001
   5    3   19   C3   N3   HC    120.001
   9    3   19   C3   N3   HC    119.998
   7    4   10   C3   N3   C3    120.001
   7    4   24   C3   N3   HC    120.001
  10    4   24   C3   N3   HC    119.998
   3    5    6   N3   C3   C3    119.999
   3    5    7   N3   C3   C3    120.001
   3    5   13   N3   C3   HC     59.999
   6    5    7   C3   C3   C3    120.001
   6    5   13   C3   C3   HC     59.999
   7    5   13   C3   C3   HC    179.974
   5    6    8   C3   C3   C3    119.999
   5    6   14   C3   C3   HC    159.996
   5    6   15   C3   C3   HC     80.006
   8    6   14   C3   C3   HC     80.006
   8    6   15   C3   C3   HC    159.996
  14    6   15   HC   C3   HC     79.990
   4    7    5   N3   C3   C3    120.001
   4    7   16   N3   C3   HC     79.995
   4    7   17   N3   C3   HC    160.002
   5    7   16   C3   C3   HC    160.004
   5    7   17   C3   C3   HC     79.997
  16    7   17   HC   C3   HC     80.007
   6    8   11   C3   C3   C3    120.001
   6    8   12   C3   C3   C3    120.001
   6    8   18   C3   C3   HC    179.974
  11    8   12   C3   C3   C3    119.998
  11    8   18   C3   C3   HC     59.995
  12    8   18   C3   C3   HC     60.003
   3    9   10   N3   C3   C3    119.998
   3    9   20   N3   C3   HC     79.998
   3    9   21   N3   C3   HC    160.007
  10    9   20   C3   C3   HC    160.004
  10    9   21   C3   C3   HC     79.995
  20    9   21   HC   C3   HC     80.009
   4   10    9   N3   C3   C3    119.998
   4   10   22   N3   C3   HC    160.007
   4   10   23   N3   C3   HC     79.998
   9   10   22   C3   C3   HC     79.995
   9   10   23   C3   C3   HC    160.004
  22   10   23   HC   C3   HC     80.009
   8   11   28   C3   C3   HC     90.004
   8   11   29   C3   C3   HC    179.974
   8   11   30   C3   C3   HC     89.996
  28   11   29   HC   C3   HC     90.000
  28   11   30   HC   C3   HC    179.974
  29   11   30   HC   C3   HC     90.000
   8   12   25   C3   C3   HC     90.000
   8   12   26   C3   C3   HC    179.974
   8   12   27   C3   C3   HC     90.000
  25   12   26   HC   C3   HC     90.000
  25   12   27   HC   C3   HC    179.974
  26   12   27   HC   C3   HC     90.000


TORSION ANGLES
   9    3    5    6    179.974
   9    3    5    7      0.026
   9    3    5   13    179.974
  19    3    5    6      0.026
  19    3    5    7    179.974
  19    3    5   13      0.026
   5    3    9   10      0.026
   5    3    9   20    179.974
   5    3    9   21    179.974
  19    3    9   10    179.974
  19    3    9   20      0.026
  19    3    9   21      0.026
  10    4    7    5      0.026
  10    4    7   16    179.974
  10    4    7   17    179.974
  24    4    7    5    179.974
  24    4    7   16      0.026
  24    4    7   17      0.026
   7    4   10    9      0.026
   7    4   10   22    179.974
   7    4   10   23    179.974
  24    4   10    9    179.974
  24    4   10   22      0.026
  24    4   10   23      0.026
   3    5    6    8    179.974
   3    5    6   14      0.026
   3    5    6   15      0.026
   7    5    6    8      0.026
   7    5    6   14    179.974
   7    5    6   15    179.974
  13    5    6    8    179.974
  13    5    6   14      0.026
  13    5    6   15      0.026
   3    5    7    4      0.026
   3    5    7   16    179.974
   3    5    7   17    179.974
   6    5    7    4    179.974
   6    5    7   16      0.026
   6    5    7   17      0.026
  13    5    7    4    180.000
  13    5    7   16    180.000
  13    5    7   17    180.000
   5    6    8   11    179.974
   5    6    8   12      0.026
   5    6    8   18    179.974
  14    6    8   11      0.026
  14    6    8   12    179.974
  14    6    8   18      0.026
  15    6    8   11      0.026
  15    6    8   12    179.974
  15    6    8   18      0.026
   6    8   11   28    179.974
   6    8   11   29      0.026
   6    8   11   30      0.026
  12    8   11   28      0.026
  12    8   11   29    179.974
  12    8   11   30    179.974
  18    8   11   28      0.026
  18    8   11   29    179.974
  18    8   11   30    179.974
   6    8   12   25      0.026
   6    8   12   26    180.000
   6    8   12   27    179.974
  11    8   12   25    179.974
  11    8   12   26    180.000
  11    8   12   27      0.026
  18    8   12   25    179.974
  18    8   12   26    180.000
  18    8   12   27      0.026
   3    9   10    4      0.026
   3    9   10   22    179.974
   3    9   10   23    179.974
  20    9   10    4    179.974
  20    9   10   22      0.026
  20    9   10   23      0.026
  21    9   10    4    179.974
  21    9   10   22      0.026
  21    9   10   23      0.026


CHIRAL ATOMS
  21    9   10   23      0.026