4-phenylbutyl 1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-1-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-2-carboxylate

Systemtic Name: 4-phenylbutyl 1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-1-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-2-carboxylate Openeye Name: 4-phenylbutyl 1-(3,3-dimethyl-2-oxo-pentanoyl)-1-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-2-carboxylate CAS Name: 1-(3,3-dimethyl-1,2-dioxopentyl)-1-[2-(4-methoxyphenyl)ethyl]-2-piperidin-1-iumcarboxylic acid 4-phenylbutyl ester IUPAC Name: 4-phenylbutyl 1-(3,3-dimethyl-2-oxopentanoyl)-1-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-2-carboxylate Traditional Name: 1-(2-keto-3,3-dimethyl-pentanoyl)-1-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-2-carboxylic acid 4-phenylbutyl ester Formula: C32H44NO5+ MolecularWeight: 522.69546

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C(=O)C(=O)[N+]1(CCCCC1C(=O)OCCCCC2=CC=CC=C2)CCC3=CC=C(C=C3)OC

Isomeric SMILES

CCC(C)(C)C(=O)C(=O)[N+]1(CCCCC1C(=O)OCCCCC2=CC=CC=C2)CCC3=CC=C(C=C3)OC

InChI

InChI=1S/C32H44NO5/c1-5-32(2,3)29(34)30(35)33(23-21-26-17-19-27(37-4)20-18-26)22-11-9-16-28(33)31(36)38-24-12-10-15-25-13-7-6-8-14-25/h6-8,13-14,17-20,28H,5,9-12,15-16,21-24H2,1-4H3/q+1