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

Systemtic Name: 3-[2-(hydroxymethyl)-3,4-bis(oxidanyl)pyridin-1-ium-1-yl]propyl benzoate Openeye Name: 3-[3,4-dihydroxy-2-(hydroxymethyl)pyridin-1-ium-1-yl]propyl benzoate CAS Name: benzoic acid 3-[3,4-dihydroxy-2-(hydroxymethyl)-1-pyridin-1-iumyl]propyl ester IUPAC Name: 3-[3,4-dihydroxy-2-(hydroxymethyl)pyridin-1-ium-1-yl]propyl benzoate Traditional Name: benzoic acid 3-(3,4-dihydroxy-2-methylol-pyridin-1-ium-1-yl)propyl ester Formula: C16H18NO5+ MolecularWeight: 304.31782

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)OCCC[N+]2=C(C(=C(C=C2)O)O)CO

Isomeric SMILES

C1=CC=C(C=C1)C(=O)OCCC[N+]2=C(C(=C(C=C2)O)O)CO

InChI

InChI=1S/C16H17NO5/c18-11-13-15(20)14(19)7-9-17(13)8-4-10-22-16(21)12-5-2-1-3-6-12/h1-3,5-7,9,18,20H,4,8,10-11H2/p+1