methyl 4-(2-oxidanylidene-1-phenyl-butyl)-1-phenethyl-piperidine-4-carboxylate; 2-oxidanylpropane-1,2,3-tricarboxylic acid

Systemtic Name: methyl 4-(2-oxidanylidene-1-phenyl-butyl)-1-phenethyl-piperidine-4-carboxylate; 2-oxidanylpropane-1,2,3-tricarboxylic acid Openeye Name: citric acid; methyl 4-(2-oxo-1-phenyl-butyl)-1-phenethyl-piperidine-4-carboxylate CAS Name: 2-hydroxypropane-1,2,3-tricarboxylic acid; 4-(2-oxo-1-phenylbutyl)-1-phenethyl-4-piperidinecarboxylic acid methyl ester IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid; methyl 4-(2-oxo-1-phenylbutyl)-1-phenethylpiperidine-4-carboxylate Traditional Name: citric acid; 4-(2-keto-1-phenyl-butyl)-1-phenethyl-isonipecotic acid methyl ester Formula: C31H39NO10 MolecularWeight: 585.64206

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)C(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CC=C3)C(=O)OC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

Isomeric SMILES

CCC(=O)C(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CC=C3)C(=O)OC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C25H31NO3.C6H8O7/c1-3-22(27)23(21-12-8-5-9-13-21)25(24(28)29-2)15-18-26(19-16-25)17-14-20-10-6-4-7-11-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-13,23H,3,14-19H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)