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

Systemtic Name: 2-[1-[(3,4-dimethoxyphenyl)methyl]isoquinolin-2-ium-2-yl]-1-phenyl-ethanone bromide Openeye Name: 2-[1-[(3,4-dimethoxyphenyl)methyl]isoquinolin-2-ium-2-yl]-1-phenyl-ethanone bromide CAS Name: 2-[1-[(3,4-dimethoxyphenyl)methyl]-2-isoquinolin-2-iumyl]-1-phenylethanone bromide IUPAC Name: 2-[1-[(3,4-dimethoxyphenyl)methyl]isoquinolin-2-ium-2-yl]-1-phenylethanone bromide Traditional Name: 1-phenyl-2-(1-veratrylisoquinolin-2-ium-2-yl)ethanone bromide Formula: C26H24BrNO3 MolecularWeight: 478.37766

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H24NO3.BrH/c1-29-25-13-12-19(17-26(25)30-2)16-23-22-11-7-6-8-20(22)14-15-27(23)18-24(28)21-9-4-3-5-10-21;/h3-15,17H,16,18H2,1-2H3;1H/q+1;/p-1