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

Systemtic Name: 3-phenylpropyl 1-cyclohexyl-1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)piperidin-1-ium-2-carboxylate Openeye Name: 3-phenylpropyl 1-cyclohexyl-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidin-1-ium-2-carboxylate CAS Name: 1-cyclohexyl-1-(3,3-dimethyl-1,2-dioxopentyl)-2-piperidin-1-iumcarboxylic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 1-cyclohexyl-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-1-ium-2-carboxylate Traditional Name: 1-cyclohexyl-1-(2-keto-3,3-dimethyl-pentanoyl)piperidin-1-ium-2-carboxylic acid 3-phenylpropyl ester Formula: C28H42NO4+ MolecularWeight: 456.63738

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C(=O)C(=O)[N+]1(CCCCC1C(=O)OCCCC2=CC=CC=C2)C3CCCCC3

Isomeric SMILES

CCC(C)(C)C(=O)C(=O)[N+]1(CCCCC1C(=O)OCCCC2=CC=CC=C2)C3CCCCC3

InChI

InChI=1S/C28H42NO4/c1-4-28(2,3)25(30)26(31)29(23-17-9-6-10-18-23)20-12-11-19-24(29)27(32)33-21-13-16-22-14-7-5-8-15-22/h5,7-8,14-15,23-24H,4,6,9-13,16-21H2,1-3H3/q+1