(phenylmethyl) 2,6-dimethyl-4-oxidanylidene-1-propyl-1H-pyridin-1-ium-3-carboxylate

Systemtic Name: (phenylmethyl) 2,6-dimethyl-4-oxidanylidene-1-propyl-1H-pyridin-1-ium-3-carboxylate Openeye Name: benzyl 2,6-dimethyl-4-oxo-1-propyl-1H-pyridin-1-ium-3-carboxylate CAS Name: 2,6-dimethyl-4-oxo-1-propyl-1H-pyridin-1-ium-3-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 2,6-dimethyl-4-oxo-1-propyl-1H-pyridin-1-ium-3-carboxylate Traditional Name: 4-keto-2,6-dimethyl-1-propyl-1H-pyridin-1-ium-3-carboxylic acid benzyl ester Formula: C18H22NO3+ MolecularWeight: 300.37218

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Descriptors Computed from Structure

Canonical SMILES:

CCC[NH+]1C(=CC(=O)C(=C1C)C(=O)OCC2=CC=CC=C2)C

Isomeric SMILES

CCC[NH+]1C(=CC(=O)C(=C1C)C(=O)OCC2=CC=CC=C2)C

InChI

InChI=1S/C18H21NO3/c1-4-10-19-13(2)11-16(20)17(14(19)3)18(21)22-12-15-8-6-5-7-9-15/h5-9,11H,4,10,12H2,1-3H3/p+1