3-[2-methyl-3,4-bis(oxidanyl)pyridin-1-ium-1-yl]propyl 4-methylbenzoate chloride

Systemtic Name: 3-[2-methyl-3,4-bis(oxidanyl)pyridin-1-ium-1-yl]propyl 4-methylbenzoate chloride Openeye Name: 3-(3,4-dihydroxy-2-methyl-pyridin-1-ium-1-yl)propyl 4-methylbenzoate chloride CAS Name: 4-methylbenzoic acid 3-(3,4-dihydroxy-2-methyl-1-pyridin-1-iumyl)propyl ester chloride IUPAC Name: 3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl 4-methylbenzoate chloride Traditional Name: 4-methylbenzoic acid 3-(3,4-dihydroxy-2-methyl-pyridin-1-ium-1-yl)propyl ester chloride Formula: C17H20ClNO4 MolecularWeight: 337.798

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)OCCC[N+]2=C(C(=C(C=C2)O)O)C.[Cl-]

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)OCCC[N+]2=C(C(=C(C=C2)O)O)C.[Cl-]

InChI

InChI=1S/C17H19NO4.ClH/c1-12-4-6-14(7-5-12)17(21)22-11-3-9-18-10-8-15(19)16(20)13(18)2;/h4-8,10,20H,3,9,11H2,1-2H3;1H