2-(2-azanyl-3-butyl-benzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanone bromide

Systemtic Name: 2-(2-azanyl-3-butyl-benzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanone bromide Openeye Name: 2-(2-amino-3-butyl-benzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanone bromide CAS Name: 2-(2-amino-3-butyl-1-benzimidazol-1-iumyl)-1-(3,4-dimethoxyphenyl)ethanone bromide IUPAC Name: 2-(2-amino-3-butylbenzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanone bromide Traditional Name: 2-(2-amino-3-butyl-benzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanone bromide Formula: C21H26BrN3O3 MolecularWeight: 448.35344

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=CC=CC=C2[N+](=C1N)CC(=O)C3=CC(=C(C=C3)OC)OC.[Br-]

Isomeric SMILES

CCCCN1C2=CC=CC=C2[N+](=C1N)CC(=O)C3=CC(=C(C=C3)OC)OC.[Br-]

InChI

InChI=1S/C21H25N3O3.BrH/c1-4-5-12-23-16-8-6-7-9-17(16)24(21(23)22)14-18(25)15-10-11-19(26-2)20(13-15)27-3;/h6-11,13,22H,4-5,12,14H2,1-3H3;1H