2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-1-(3,5-ditert-butyl-4-oxidanyl-phenyl)ethanone bromide

Systemtic Name: 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-1-(3,5-ditert-butyl-4-oxidanyl-phenyl)ethanone bromide Openeye Name: 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxy-phenyl)ethanone bromide CAS Name: 2-(1H-benzimidazol-3-ium-2-ylthio)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone bromide IUPAC Name: 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone bromide Traditional Name: 2-(1H-benzimidazol-3-ium-2-ylthio)-1-(3,5-ditert-butyl-4-hydroxy-phenyl)ethanone bromide Formula: C23H29BrN2O2S MolecularWeight: 477.45756

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)CSC2=[NH+]C3=CC=CC=C3N2.[Br-]

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)CSC2=[NH+]C3=CC=CC=C3N2.[Br-]

InChI

InChI=1S/C23H28N2O2S.BrH/c1-22(2,3)15-11-14(12-16(20(15)27)23(4,5)6)19(26)13-28-21-24-17-9-7-8-10-18(17)25-21;/h7-12,27H,13H2,1-6H3,(H,24,25);1H