1-(3,3-dimethyl-2-oxidanylidene-butanoyl)-4-phenyl-1-(1-phenylheptan-4-yl)piperidin-1-ium-2-carboxylate

Systemtic Name: 1-(3,3-dimethyl-2-oxidanylidene-butanoyl)-4-phenyl-1-(1-phenylheptan-4-yl)piperidin-1-ium-2-carboxylate Openeye Name: 1-(3,3-dimethyl-2-oxo-butanoyl)-4-phenyl-1-(4-phenyl-1-propyl-butyl)piperidin-1-ium-2-carboxylate CAS Name: 1-(3,3-dimethyl-1,2-dioxobutyl)-4-phenyl-1-(1-phenylheptan-4-yl)-2-piperidin-1-iumcarboxylate IUPAC Name: 1-(3,3-dimethyl-2-oxobutanoyl)-4-phenyl-1-(1-phenylheptan-4-yl)piperidin-1-ium-2-carboxylate Traditional Name: 1-(2-keto-3,3-dimethyl-butanoyl)-4-phenyl-1-(4-phenyl-1-propyl-butyl)piperidin-1-ium-2-carboxylate Formula: C31H41NO4 MolecularWeight: 491.66154

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(CCCC1=CC=CC=C1)[N+]2(CCC(CC2C(=O)[O-])C3=CC=CC=C3)C(=O)C(=O)C(C)(C)C

Isomeric SMILES

CCCC(CCCC1=CC=CC=C1)[N+]2(CCC(CC2C(=O)[O-])C3=CC=CC=C3)C(=O)C(=O)C(C)(C)C

InChI

InChI=1S/C31H41NO4/c1-5-13-26(19-12-16-23-14-8-6-9-15-23)32(29(34)28(33)31(2,3)4)21-20-25(22-27(32)30(35)36)24-17-10-7-11-18-24/h6-11,14-15,17-18,25-27H,5,12-13,16,19-22H2,1-4H3