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Sibutramine.HCl
Sibutramine.HCl ID: B187330
CAS:125494-59-9
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C1(C(N(C)C)CC(C)C)(c2ccc(cc2)Cl)CCC1.Cl	
FORMULA: C17H27Cl2N
MASS: 316.3090
EXACT MASS: 315.1520552
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8368     0.0000 
   C   3    0.8183     1.4250     0.0000 
   N   4    1.4388     0.8250     1.6436     0.0000 
   C   5    1.4334     0.8233     2.1754     1.4321     0.0000 
   C   6    1.4347     1.6466     0.8333     1.4167     2.4699     0.0000 
   C   7    1.4250     2.1867     0.8305     2.4741     2.8583     1.4393 
   C   8    2.4720     2.9727     1.6538     2.8500     3.7764     1.4333 
   C   9    0.8279     1.0218     1.6328     1.8420     1.0404     2.2437 
   C  10    0.8279     1.6518     1.0068     2.2474     2.1068     1.8370 
   C  11    2.1896     2.4771     1.4393     2.1769     3.3004     0.8305 
   C  12    2.1777     2.8583     1.4333     2.9693     3.5936     1.6579 
  Cl  13    3.2995     3.7792     2.4812     3.5863     4.5901     2.1851 
  Cl  14    1.6606     1.3151     2.4711     2.0269     0.6194     2.9135 
   C  15    1.1708     1.7528     1.7350     2.5247     1.8619     2.5200 
   C  16    2.1875     1.4250     2.8500     1.6538     0.8233     2.9670 
   C  17    1.6625     1.4321     1.4311     0.8233     2.1856     0.8161 
   C  18    2.1896     1.4238     2.4669     0.8233     1.6500     2.1688 
   C  19    2.8583     2.1769     3.5854     2.4771     1.4250     3.7713 
   C  20    2.4762     1.6394     2.9614     1.4250     1.4238     2.8417 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.4280     0.0000 
   C   9    2.0937     3.2785     0.0000 
   C  10    1.0230     2.3944     1.1708     0.0000 
   C  11    1.6583     0.8275     3.0159     2.3969     0.0000 
   C  12    0.8233     0.8250     2.9002     1.8446     1.4352     0.0000 
  Cl  13    2.1865     0.8275     4.1049     3.1879     1.4250     1.4352 
  Cl  14    3.0349     4.1200     0.9667     2.1375     3.7350     3.8240 
   C  15    1.8437     3.2204     0.8279     0.8279     3.1696     2.6592 
   C  16    3.5955     4.3605     1.8619     2.9133     3.7792     4.2833 
   C  17    2.1865     2.1785     2.3244     2.3214     1.4250     2.4741 
   C  18    3.2973     3.5873     2.4023     3.0156     2.8500     3.7740 
   C  19    4.2833     5.1448     2.3528     3.4969     4.5901     5.0121 
   C  20    3.7740     4.2750     2.4066     3.2843     3.5863     4.3555 

             Cl  13     Cl  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
  Cl  13    0.0000 
  Cl  14    4.9457     0.0000 
   C  15    4.0157     1.6572     0.0000 
   C  16    5.1468     1.1820     2.6775     0.0000 
   C  17    2.8500     2.7391     2.8333     2.4771     0.0000 
   C  18    4.2750     2.2618     3.1734     1.4321     1.4250     0.0000 
   C  19    5.9420     1.4428     3.0974     0.8233     3.3004     2.1856 
   C  20    5.0045     1.9370     3.2322     0.8250     2.1769     0.8233 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    1.4321     0.0000 



ATOMIC CHARGES
   C   1    0.0323237081
   C   2    0.0612220290
   C   3   -0.0214876526
   N   4   -0.2713041406
   C   5    0.0162777178
   C   6   -0.0033777164
   C   7   -0.0033777164
   C   8    0.0576517696
   C   9    0.0053575345
   C  10    0.0053575345
   C  11    0.0110718347
   C  12    0.0110718347
  Cl  13   -0.0822447092
  Cl  14    0.0000000000
   C  15    0.0007377487
   C  16    0.0013472468
   C  17    0.0896406501
   C  18    0.0896406501
   C  19    0.0000458384
   C  20    0.0000458384


BOND ANGLES
   2    1    3   C3   C3  Car    118.861
   2    1    9   C3   C3   C3     75.730
   2    1   10   C3   C3   C3    165.730
   3    1    9  Car   C3   C3    165.409
   3    1   10  Car   C3   C3     75.409
   9    1   10   C3   C3   C3     90.000
   1    2    4   C3   C3   N3    119.948
   1    2    5   C3   C3   C3    119.407
   4    2    5   N3   C3   C3    120.645
   1    3    6   C3  Car  Car    120.614
   1    3    7   C3  Car  Car    119.604
   6    3    7  Car  Car  Car    119.782
   2    4   17   C3   N3   C3    120.645
   2    4   18   C3   N3   C3    119.492
  17    4   18   C3   N3   C3    119.863
   2    5   16   C3   C3   C3    119.863
   3    6   11  Car  Car  Car    119.782
   3    7   12  Car  Car  Car    120.150
  12    8   13  Car  Car   Cl    120.566
  11    8   12  Car  Car  Car    120.566
  11    8   13  Car  Car   Cl    118.868
   1    9   15   C3   C3   C3     90.000
   1   10   15   C3   C3   C3     90.000
   6   11    8  Car  Car  Car    119.652
   7   12    8  Car  Car  Car    120.069
   9   15   10   C3   C3   C3     90.000
   5   16   19   C3   C3   C3    119.863
   5   16   20   C3   C3   C3    119.492
  19   16   20   C3   C3   C3    120.645


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


CHIRAL ATOMS
  13    8   11    6    179.974