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4-(4-Methylpiperazinylmethyl)benzoyl chloride dihydrochloride
4-(4-Methylpiperazinylmethyl)benzoyl chloride dihydrochloride ID: API-28736
CAS:106261-64-7
Supplier:APIchem

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SMILES:Cl.Cl.CN1CCN(Cc2ccc(cc2)C(=O)Cl)CC1	ChemMol.com
FORMULA: C13H19Cl3N2O
MASS: 325.6618
EXACT MASS: 324.0562963
INTERATOMIC DISTANCES

             Cl   1      H   2     Cl   3      H   4      C   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   H   2    0.8250     0.0000 
  Cl   3    2.9464     2.1214     0.0000 
   H   4    3.7714     2.9464     0.8250     0.0000 
   C   5    2.2053     1.7691     2.2186     2.8373     0.0000 
   N   6    2.8752     2.5560     2.8854     3.3843     0.8250     0.0000 
   C   7    3.6166     3.1886     2.9881     3.2981     1.4290     0.8250 
   C   8    4.3041     3.9513     3.7912     4.0401     2.1828     1.4290 
   N   9    4.3768     4.1741     4.3835     4.7269     2.4750     1.6500 
   C  10    5.1617     4.9910     5.1674     5.4617     3.3000     2.4750 
   C  11    5.4145     5.3630     5.7954     6.1557     3.7806     2.9746 
   C  12    6.2326     6.1880     6.5662     6.8864     4.5934     3.7806 
   C  13    6.6001     6.6472     7.2139     7.5846     5.1521     4.3655 
   C  14    6.2248     6.3679     7.1720     7.6225     5.0183     4.2868 
   C  15    5.4055     5.5697     6.4737     6.9694     4.2868     3.5961 
   C  16    4.9501     5.0128     5.7431     6.2023     3.5961     2.8579 
   C  17    6.7458     6.9633     7.8997     8.3814     5.7158     5.0183 
  Cl  18    7.5549     7.7497     8.6009     9.0454     6.4435     5.7158 
   O  19    6.5371     6.8480     7.9903     8.5362     5.7750     5.1522 
   C  20    3.7872     3.7133     4.3142     4.7874     2.1828     1.4290 
   C  21    2.9830     2.8885     3.6287     4.1802     1.4290     0.8250 

              C   7      C   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8250     0.0000 
   N   9    1.4290     0.8250     0.0000 
   C  10    2.1828     1.4290     0.8250     0.0000 
   C  11    2.8579     2.1828     1.4290     0.8250     0.0000 
   C  12    3.5961     2.8579     2.1828     1.4290     0.8250     0.0000 
   C  13    4.2868     3.5961     2.8579     2.1827     1.4289     0.8249 
   C  14    4.3655     3.7806     2.9746     2.4750     1.6500     1.4289 
   C  15    3.7806     3.3000     2.4750     2.1827     1.4289     1.6500 
   C  16    2.9746     2.4750     1.6500     1.4289     0.8249     1.4289 
   C  17    5.1522     4.5934     3.7806     3.3000     2.4750     2.1827 
  Cl  18    5.7750     5.1522     4.3655     3.7806     2.9746     2.4750 
   O  19    5.4099     4.9501     4.1250     3.7807     2.9746     2.8579 
   C  20    1.6501     1.4290     0.8250     1.4290     1.6500     2.4750 
   C  21    1.4290     1.6501     1.4290     2.1828     2.4750     3.3000 

              C  13      C  14      C  15      C  16      C  17     Cl  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.8250     0.0000 
   C  15    1.4290     0.8250     0.0000 
   C  16    1.6500     1.4290     0.8250     0.0000 
   C  17    1.4290     0.8250     1.4290     2.1828     0.0000 
  Cl  18    1.6501     1.4290     2.1828     2.8579     0.8250     0.0000 
   O  19    2.1828     1.4290     1.6501     2.4751     0.8250     1.4290 
   C  20    2.9746     2.8579     2.1827     1.4289     3.5961     4.2868 
   C  21    3.7806     3.5961     2.8579     2.1827     4.2868     5.0183 

              O  19      C  20      C  21
              ---------------------------------
   O  19    0.0000 
   C  20    3.7806     0.0000 
   C  21    4.3655     0.8250     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1453996612
   H   2    0.1453996612
  Cl   3   -0.1453996612
   H   4    0.1453996612
   C   5    0.0897050615
   N   6   -0.2691150180
   C   7    0.0897127214
   C   8    0.0899216820
   N   9   -0.2665216970
   C  10    0.0992150807
   C  11   -0.0061374851
   C  12   -0.0027872831
   C  13    0.0038031989
   C  14    0.0501857777
   C  15    0.0038031989
   C  16   -0.0027872831
   C  17    0.2535528445
  Cl  18   -0.0382448097
   O  19   -0.2739403933
   C  20    0.0899216820
   C  21    0.0897127214


BOND ANGLES
   5    6    7   C3   N3   C3    119.999
   5    6   21   C3   N3   C3    119.999
   7    6   21   C3   N3   C3    120.002
   6    7    8   N3   C3   C3    119.999
   7    8    9   C3   C3   N3    119.999
   8    9   10   C3   N3   C3    119.999
   8    9   20   C3   N3   C3    120.002
  10    9   20   C3   N3   C3    119.999
   9   10   11   N3   C3  Car    119.999
  10   11   12   C3  Car  Car    119.999
  10   11   16   C3  Car  Car    119.999
  12   11   16  Car  Car  Car    120.002
  11   12   13  Car  Car  Car    120.002
  12   13   14  Car  Car  Car    119.999
  13   14   15  Car  Car  Car    119.999
  13   14   17  Car  Car   C2    120.002
  15   14   17  Car  Car   C2    119.999
  14   15   16  Car  Car  Car    119.999
  11   16   15  Car  Car  Car    119.999
  14   17   18  Car   C2   Cl    119.999
  14   17   19  Car   C2   O2    120.002
  18   17   19   Cl   C2   O2    119.999
   9   20   21   N3   C3   C3    119.999
   6   21   20   N3   C3   C3    119.999


TORSION ANGLES
   5    6    7    8    179.974
  21    6    7    8      0.026
   6    7    8    9      0.026
   7    8    9   10    179.974
   7    8    9   20      0.026
   8    9   10   11    179.974
  20    9   10   11      0.026
   9   10   11   12    179.974
   9   10   11   16      0.026
  10   11   12   13    179.974
  16   11   12   13      0.026
  11   12   13   14      0.026
  12   13   14   15      0.026
  12   13   14   17    179.974
  13   14   15   16      0.026
  17   14   15   16    179.974
  14   15   16   11      0.026
  10   11   16   15    179.974
  12   11   16   15      0.026
  13   14   17   18      0.026
  13   14   17   19    179.974
  15   14   17   18    179.974
  15   14   17   19      0.026
   8    9   20   21      0.026
  10    9   20   21    179.974
   9   20   21    6      0.026
   5    6   21   20    179.974
   7    6   21   20      0.026