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

Systemtic Name: 2-[1-(3,4-dimethoxyphenyl)sulfanyl-6,7-dimethoxy-isoquinolin-2-ium-2-yl]-1-phenyl-ethanone Openeye Name: 2-[1-(3,4-dimethoxyphenyl)sulfanyl-6,7-dimethoxy-isoquinolin-2-ium-2-yl]-1-phenyl-ethanone CAS Name: 2-[1-[(3,4-dimethoxyphenyl)thio]-6,7-dimethoxy-2-isoquinolin-2-iumyl]-1-phenylethanone IUPAC Name: 2-[1-(3,4-dimethoxyphenyl)sulfanyl-6,7-dimethoxyisoquinolin-2-ium-2-yl]-1-phenylethanone Traditional Name: 2-[1-[(3,4-dimethoxyphenyl)thio]-6,7-dimethoxy-isoquinolin-2-ium-2-yl]-1-phenyl-ethanone Formula: C27H26NO5S+ MolecularWeight: 476.56404

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)SC2=[N+](C=CC3=CC(=C(C=C32)OC)OC)CC(=O)C4=CC=CC=C4)OC

Isomeric SMILES

COC1=C(C=C(C=C1)SC2=[N+](C=CC3=CC(=C(C=C32)OC)OC)CC(=O)C4=CC=CC=C4)OC

InChI

InChI=1S/C27H26NO5S/c1-30-23-11-10-20(15-25(23)32-3)34-27-21-16-26(33-4)24(31-2)14-19(21)12-13-28(27)17-22(29)18-8-6-5-7-9-18/h5-16H,17H2,1-4H3/q+1