3-phenylpropyl 3-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-1,3-dimethyl-1-phenethyl-piperidin-1-ium-2-carboxylate

Systemtic Name: 3-phenylpropyl 3-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-1,3-dimethyl-1-phenethyl-piperidin-1-ium-2-carboxylate Openeye Name: 3-phenylpropyl 3-(3,3-dimethyl-2-oxo-pentanoyl)-1,3-dimethyl-1-phenethyl-piperidin-1-ium-2-carboxylate CAS Name: 3-(3,3-dimethyl-1,2-dioxopentyl)-1,3-dimethyl-1-phenethyl-2-piperidin-1-iumcarboxylic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 3-(3,3-dimethyl-2-oxopentanoyl)-1,3-dimethyl-1-phenethylpiperidin-1-ium-2-carboxylate Traditional Name: 3-(2-keto-3,3-dimethyl-pentanoyl)-1,3-dimethyl-1-phenethyl-piperidin-1-ium-2-carboxylic acid 3-phenylpropyl ester Formula: C32H44NO4+ MolecularWeight: 506.69606

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C(=O)C(=O)C1(CCC[N+](C1C(=O)OCCCC2=CC=CC=C2)(C)CCC3=CC=CC=C3)C

Isomeric SMILES

CCC(C)(C)C(=O)C(=O)C1(CCC[N+](C1C(=O)OCCCC2=CC=CC=C2)(C)CCC3=CC=CC=C3)C

InChI

InChI=1S/C32H44NO4/c1-6-31(2,3)28(34)29(35)32(4)21-14-22-33(5,23-20-26-17-11-8-12-18-26)27(32)30(36)37-24-13-19-25-15-9-7-10-16-25/h7-12,15-18,27H,6,13-14,19-24H2,1-5H3/q+1