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ZINC02895884,BAS 01317946,1-Butyl-5,6-dichloro-2-methyl-3-pentyl-3H-be

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摘 要:ZINC02895884,BAS 01317946,1-Butyl-5,6-dichloro-2-methyl-3-pentyl-3H-benzoimidazol-1-ium, 1-butyl-5,6-dichloro-2-methyl-3-pentylbenzimidazol-3-ium,Canonical SMILES: CCCCC[N+]1=C(N(C2=CC(=C(C=C21)Cl)Cl)CCCC)C,InChI: InChI=1/C17H25Cl2N2/c1-4-6-8-10-21-1
[Synonyms]
ZINC02895884
BAS 01317946
1-Butyl-5,6-dichloro-2-methyl-3-pentyl-3H-benzoimidazol-1-ium

[Structure]
ZINC02895884,BAS 01317946,1-Butyl-5,6-dichloro-2-methyl-3-pentyl-3H-be

[ Properties Computed from Structure]
Molecular Weight328.2998 [g/mol]
Molecular FormulaC17H25Cl2N2+
H-Bond Donor0
H-Bond Acceptor1
Rotatable Bond Count7
Exact Mass327.139479
MonoIsotopic Mass327.139479
Topological Polar Surface Area8.8
Heavy Atom Count21
Formal Charge1
Complexity313
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-butyl-5,6-dichloro-2-methyl-3-pentylbenzimidazol-3-ium
Canonical SMILES: CCCCC[N+]1=C(N(C2=CC(=C(C=C21)Cl)Cl)CCCC)C
InChI: InChI=1/C17H25Cl2N2/c1-4-6-8-10-21-13(3)20(9-7-5-2)16-11-14(18)15(19)12-
17(16)21/h11-12H,4-10H2,1-3H3/q+1

 
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