[2-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-pyridin-1-ium-3-yl] adamantane-1-carboxylate

Systemtic Name: [2-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-pyridin-1-ium-3-yl] adamantane-1-carboxylate Openeye Name: [2-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-pyridin-1-ium-3-yl] adamantane-1-carboxylate CAS Name: 1-adamantanecarboxylic acid [2-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-3-pyridin-1-iumyl] ester IUPAC Name: [2-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyridin-1-ium-3-yl] adamantane-1-carboxylate Traditional Name: adamantane-1-carboxylic acid (2-homoveratryl-6-methyl-pyridin-1-ium-3-yl) ester Formula: C27H34NO4+ MolecularWeight: 436.56316

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=[NH+]C(=C(C=C1)OC(=O)C23CC4CC(C2)CC(C4)C3)CCC5=CC(=C(C=C5)OC)OC

Isomeric SMILES

CC1=[NH+]C(=C(C=C1)OC(=O)C23CC4CC(C2)CC(C4)C3)CCC5=CC(=C(C=C5)OC)OC

InChI

InChI=1S/C27H33NO4/c1-17-4-8-23(22(28-17)7-5-18-6-9-24(30-2)25(13-18)31-3)32-26(29)27-14-19-10-20(15-27)12-21(11-19)16-27/h4,6,8-9,13,19-21H,5,7,10-12,14-16H2,1-3H3/p+1