[1-[2-(3,4-dimethoxyphenyl)ethyl]pyridin-1-ium-3-yl]-phenyl-methanone bromide

Systemtic Name: [1-[2-(3,4-dimethoxyphenyl)ethyl]pyridin-1-ium-3-yl]-phenyl-methanone bromide Openeye Name: [1-[2-(3,4-dimethoxyphenyl)ethyl]pyridin-1-ium-3-yl]-phenyl-methanone bromide CAS Name: [1-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-1-iumyl]-phenylmethanone bromide IUPAC Name: [1-[2-(3,4-dimethoxyphenyl)ethyl]pyridin-1-ium-3-yl]-phenylmethanone bromide Traditional Name: (1-homoveratrylpyridin-1-ium-3-yl)-phenyl-methanone bromide Formula: C22H22BrNO3 MolecularWeight: 428.31898

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CC[N+]2=CC=CC(=C2)C(=O)C3=CC=CC=C3)OC.[Br-]

Isomeric SMILES

COC1=C(C=C(C=C1)CC[N+]2=CC=CC(=C2)C(=O)C3=CC=CC=C3)OC.[Br-]

InChI

InChI=1S/C22H22NO3.BrH/c1-25-20-11-10-17(15-21(20)26-2)12-14-23-13-6-9-19(16-23)22(24)18-7-4-3-5-8-18;/h3-11,13,15-16H,12,14H2,1-2H3;1H/q+1;/p-1