methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]pyridin-1-ium-3-carboxylate bromide

Systemtic Name: methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]pyridin-1-ium-3-carboxylate bromide Openeye Name: methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]pyridin-1-ium-3-carboxylate bromide CAS Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-1-iumcarboxylic acid methyl ester bromide IUPAC Name: methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]pyridin-1-ium-3-carboxylate bromide Traditional Name: 1-homoveratrylpyridin-1-ium-3-carboxylic acid methyl ester bromide Formula: C17H20BrNO4 MolecularWeight: 382.249

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CC[N+]2=CC=CC(=C2)C(=O)OC)OC.[Br-]

Isomeric SMILES

COC1=C(C=C(C=C1)CC[N+]2=CC=CC(=C2)C(=O)OC)OC.[Br-]

InChI

InChI=1S/C17H20NO4.BrH/c1-20-15-7-6-13(11-16(15)21-2)8-10-18-9-4-5-14(12-18)17(19)22-3;/h4-7,9,11-12H,8,10H2,1-3H3;1H/q+1;/p-1