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1-Butylpyridinium bromide |
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ID: API-42714 CAS:874-80-6 Supplier:APIchem SMILES:[Br-].CCCC[n+]1ccccc1 ChemMol.com FORMULA: C9H14BrN
MASS: 216.1182
EXACT MASS: 215.0309615
INTERATOMIC DISTANCES
Br 1 C 2 C 3 C 4 C 5 N 6
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Br 1 0.0000
C 2 3.2172 0.0000
C 3 3.5108 0.8250 0.0000
C 4 3.1425 1.4290 0.8250 0.0000
C 5 3.7271 2.1827 1.4289 0.8249 0.0000
N 6 3.6719 2.8579 2.1827 1.4289 0.8250 0.0000
C 7 4.4206 3.5961 2.8579 2.1827 1.4290 0.8250
C 8 4.6016 4.2868 3.5961 2.8579 2.1828 1.4290
C 9 4.0927 4.3655 3.7806 2.9746 2.4750 1.6500
C 10 3.2699 3.7806 3.3000 2.4750 2.1827 1.4289
C 11 3.0097 2.9746 2.4750 1.6500 1.4289 0.8249
C 7 C 8 C 9 C 10 C 11
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C 7 0.0000
C 8 0.8250 0.0000
C 9 1.4290 0.8250 0.0000
C 10 1.6500 1.4289 0.8249 0.0000
C 11 1.4289 1.6500 1.4289 0.8250 0.0000
ATOMIC CHARGES
Br 1 0.0000000000
C 2 0.0002395385
C 3 0.0072387577
C 4 0.0852413180
C 5 0.3223080250
N 6 -0.1595626848
C 7 0.2901147069
C 8 0.0758331059
C 9 0.0126394199
C 10 0.0758331059
C 11 0.2901147069
BOND ANGLES
11 6 7 Car Nar Car 119.999
6 7 8 Nar Car Car 119.999
7 6 11 Car Nar Car 119.999
TORSION ANGLES
2 3 4 5 179.974
3 4 5 6 179.974
4 5 6 7 179.974
4 5 6 11 0.026
5 6 7 8 179.974
11 6 7 8 0.026
6 7 8 9 0.026
7 8 9 10 0.026
8 9 10 11 0.026
9 10 11 6 0.026
5 6 11 10 179.974
7 6 11 10 0.026
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