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4-(4-Methylpiperazinylmethyl)benzoyl chloride dihydrochloride |
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ID: API-28736 CAS:106261-64-7 Supplier:APIchem 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
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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
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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
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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
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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
21 6 7 C3 N3 C3 120.002
6 7 8 N3 C3 C3 119.999
20 9 10 C3 N3 C3 119.999
9 10 11 N3 C3 Car 119.999
16 11 12 Car Car Car 120.002
11 12 13 Car Car Car 120.002
17 14 15 C2 Car Car 119.999
14 15 16 Car Car Car 119.999
12 11 16 Car Car Car 120.002
15 14 17 Car Car C2 119.999
14 17 18 Car C2 Cl 119.999
14 17 19 Car C2 O2 120.002
19 17 18 O2 C2 Cl 119.999
18 17 19 Cl C2 O2 119.999
10 9 20 C3 N3 C3 119.999
9 20 21 N3 C3 C3 119.999
7 6 21 C3 N3 C3 120.002
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
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