2-(2-azanyl-3-hexadecyl-benzimidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone bromide

Systemtic Name: 2-(2-azanyl-3-hexadecyl-benzimidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone bromide Openeye Name: 2-(2-amino-3-hexadecyl-benzimidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone bromide CAS Name: 2-(2-amino-3-hexadecyl-1-benzimidazol-1-iumyl)-1-(4-nitrophenyl)ethanone bromide IUPAC Name: 2-(2-amino-3-hexadecylbenzimidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone bromide Traditional Name: 2-(2-amino-3-cetyl-benzimidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone bromide Formula: C31H45BrN4O3 MolecularWeight: 601.618

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCN1C2=CC=CC=C2[N+](=C1N)CC(=O)C3=CC=C(C=C3)[N+](=O)[O-].[Br-]

Isomeric SMILES

CCCCCCCCCCCCCCCCN1C2=CC=CC=C2[N+](=C1N)CC(=O)C3=CC=C(C=C3)[N+](=O)[O-].[Br-]

InChI

InChI=1S/C31H44N4O3.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-33-28-18-15-16-19-29(28)34(31(33)32)25-30(36)26-20-22-27(23-21-26)35(37)38;/h15-16,18-23,32H,2-14,17,24-25H2,1H3;1H