2-[2-(2-bromanyl-4,5-dimethoxy-phenyl)ethyl]-6,7-dimethoxy-isoquinolin-2-ium bromide

Systemtic Name: 2-[2-(2-bromanyl-4,5-dimethoxy-phenyl)ethyl]-6,7-dimethoxy-isoquinolin-2-ium bromide Openeye Name: 2-[2-(2-bromo-4,5-dimethoxy-phenyl)ethyl]-6,7-dimethoxy-isoquinolin-2-ium bromide CAS Name: 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-6,7-dimethoxyisoquinolin-2-ium bromide IUPAC Name: 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-6,7-dimethoxyisoquinolin-2-ium bromide Traditional Name: 2-[2-(2-bromo-4,5-dimethoxy-phenyl)ethyl]-6,7-dimethoxy-isoquinolin-2-ium bromide Formula: C21H23Br2NO4 MolecularWeight: 513.21962

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C=[N+](C=CC2=C1)CCC3=CC(=C(C=C3Br)OC)OC)OC.[Br-]

Isomeric SMILES

COC1=C(C=C2C=[N+](C=CC2=C1)CCC3=CC(=C(C=C3Br)OC)OC)OC.[Br-]

InChI

InChI=1S/C21H23BrNO4.BrH/c1-24-18-9-14-5-7-23(13-16(14)11-20(18)26-3)8-6-15-10-19(25-2)21(27-4)12-17(15)22;/h5,7,9-13H,6,8H2,1-4H3;1H/q+1;/p-1