2-[2-ethyl-3,4-bis(oxidanyl)pyridin-1-ium-1-yl]ethyl benzoate

Systemtic Name: 2-[2-ethyl-3,4-bis(oxidanyl)pyridin-1-ium-1-yl]ethyl benzoate Openeye Name: 2-(2-ethyl-3,4-dihydroxy-pyridin-1-ium-1-yl)ethyl benzoate CAS Name: benzoic acid 2-(2-ethyl-3,4-dihydroxy-1-pyridin-1-iumyl)ethyl ester IUPAC Name: 2-(2-ethyl-3,4-dihydroxypyridin-1-ium-1-yl)ethyl benzoate Traditional Name: benzoic acid 2-(2-ethyl-3,4-dihydroxy-pyridin-1-ium-1-yl)ethyl ester Formula: C16H18NO4+ MolecularWeight: 288.31842

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=[N+](C=CC(=C1O)O)CCOC(=O)C2=CC=CC=C2

Isomeric SMILES

CCC1=[N+](C=CC(=C1O)O)CCOC(=O)C2=CC=CC=C2

InChI

InChI=1S/C16H17NO4/c1-2-13-15(19)14(18)8-9-17(13)10-11-21-16(20)12-6-4-3-5-7-12/h3-9,19H,2,10-11H2,1H3/p+1