2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-isoquinolin-2-ium-2-yl]-1-phenyl-ethanone bromide

Systemtic Name: 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-isoquinolin-2-ium-2-yl]-1-phenyl-ethanone bromide Openeye Name: 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-isoquinolin-2-ium-2-yl]-1-phenyl-ethanone bromide CAS Name: 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-isoquinolin-2-iumyl]-1-phenylethanone bromide IUPAC Name: 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-phenylethanone bromide Traditional Name: 2-(6,7-dimethoxy-1-veratryl-isoquinolin-2-ium-2-yl)-1-phenyl-ethanone bromide Formula: C28H28BrNO5 MolecularWeight: 538.42962

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CC2=[N+](C=CC3=CC(=C(C=C32)OC)OC)CC(=O)C4=CC=CC=C4)OC.[Br-]

Isomeric SMILES

COC1=C(C=C(C=C1)CC2=[N+](C=CC3=CC(=C(C=C32)OC)OC)CC(=O)C4=CC=CC=C4)OC.[Br-]

InChI

InChI=1S/C28H28NO5.BrH/c1-31-25-11-10-19(15-26(25)32-2)14-23-22-17-28(34-4)27(33-3)16-21(22)12-13-29(23)18-24(30)20-8-6-5-7-9-20;/h5-13,15-17H,14,18H2,1-4H3;1H/q+1;/p-1