[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl 2-oxidanylidene-2-phenyl-ethanoate

Systemtic Name: [1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl 2-oxidanylidene-2-phenyl-ethanoate Openeye Name: [1-(p-tolylmethyl)pyridin-1-ium-4-yl]methyl 2-oxo-2-phenyl-acetate CAS Name: 2-oxo-2-phenylacetic acid [1-[(4-methylphenyl)methyl]-4-pyridin-1-iumyl]methyl ester IUPAC Name: [1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl 2-oxo-2-phenylacetate Traditional Name: 2-keto-2-phenyl-acetic acid [1-(4-methylbenzyl)pyridin-1-ium-4-yl]methyl ester Formula: C22H20NO3+ MolecularWeight: 346.3991

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C[N+]2=CC=C(C=C2)COC(=O)C(=O)C3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)C[N+]2=CC=C(C=C2)COC(=O)C(=O)C3=CC=CC=C3

InChI

InChI=1S/C22H20NO3/c1-17-7-9-18(10-8-17)15-23-13-11-19(12-14-23)16-26-22(25)21(24)20-5-3-2-4-6-20/h2-14H,15-16H2,1H3/q+1