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

Systemtic Name: 3-phenylpropyl 1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-1-phenethyl-piperidin-1-ium-2-carboxylate Openeye Name: 3-phenylpropyl 1-(3,3-dimethyl-2-oxo-pentanoyl)-1-phenethyl-piperidin-1-ium-2-carboxylate CAS Name: 1-(3,3-dimethyl-1,2-dioxopentyl)-1-phenethyl-2-piperidin-1-iumcarboxylic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)-1-phenethylpiperidin-1-ium-2-carboxylate Traditional Name: 1-(2-keto-3,3-dimethyl-pentanoyl)-1-phenethyl-piperidin-1-ium-2-carboxylic acid 3-phenylpropyl ester Formula: C30H40NO4+ MolecularWeight: 478.6429

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C(=O)C(=O)[N+]1(CCCCC1C(=O)OCCCC2=CC=CC=C2)CCC3=CC=CC=C3

Isomeric SMILES

CCC(C)(C)C(=O)C(=O)[N+]1(CCCCC1C(=O)OCCCC2=CC=CC=C2)CCC3=CC=CC=C3

InChI

InChI=1S/C30H40NO4/c1-4-30(2,3)27(32)28(33)31(22-20-25-16-9-6-10-17-25)21-12-11-19-26(31)29(34)35-23-13-18-24-14-7-5-8-15-24/h5-10,14-17,26H,4,11-13,18-23H2,1-3H3/q+1