1-(1-adamantyl)-2-[2-azanyl-3-(phenylmethyl)benzimidazol-3-ium-1-yl]ethanone bromide

Systemtic Name: 1-(1-adamantyl)-2-[2-azanyl-3-(phenylmethyl)benzimidazol-3-ium-1-yl]ethanone bromide Openeye Name: 1-(1-adamantyl)-2-(2-amino-3-benzyl-benzimidazol-3-ium-1-yl)ethanone bromide CAS Name: 1-(1-adamantyl)-2-[2-amino-3-(phenylmethyl)-1-benzimidazol-3-iumyl]ethanone bromide IUPAC Name: 1-(1-adamantyl)-2-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)ethanone bromide Traditional Name: 1-(1-adamantyl)-2-(2-amino-3-benzyl-benzimidazol-3-ium-1-yl)ethanone bromide Formula: C26H30BrN3O MolecularWeight: 480.4399

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C(=O)CN4C5=CC=CC=C5[N+](=C4N)CC6=CC=CC=C6.[Br-]

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)CN4C5=CC=CC=C5[N+](=C4N)CC6=CC=CC=C6.[Br-]

InChI

InChI=1S/C26H29N3O.BrH/c27-25-28(16-18-6-2-1-3-7-18)22-8-4-5-9-23(22)29(25)17-24(30)26-13-19-10-20(14-26)12-21(11-19)15-26;/h1-9,19-21,27H,10-17H2;1H