hydron; methyl 1-phenethyl-4-(2-phenylpropanoylamino)piperidin-1-ium-4-carboxylate; 2-oxidanylpropane-1,2,3-tricarboxylate

Systemtic Name: hydron; methyl 1-phenethyl-4-(2-phenylpropanoylamino)piperidin-1-ium-4-carboxylate; 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: hydron; methyl 1-phenethyl-4-(2-phenylpropanoylamino)piperidin-1-ium-4-carboxylate; citrate CAS Name: hydron; 2-hydroxypropane-1,2,3-tricarboxylate; 4-[(1-oxo-2-phenylpropyl)amino]-1-phenethyl-4-piperidin-1-iumcarboxylic acid methyl ester IUPAC Name: hydron; 2-hydroxypropane-1,2,3-tricarboxylate; methyl 1-phenethyl-4-(2-phenylpropanoylamino)piperidin-1-ium-4-carboxylate Traditional Name: 4-(hydratropoylamino)-1-phenethyl-piperidin-1-ium-4-carboxylic acid methyl ester; hydron; citrate Formula: C30H38N2O10 MolecularWeight: 586.63012

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Descriptors Computed from Structure

Canonical SMILES:

[H+].[H+].CC(C1=CC=CC=C1)C(=O)NC2(CC[NH+](CC2)CCC3=CC=CC=C3)C(=O)OC.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

Isomeric SMILES

[H+].[H+].CC(C1=CC=CC=C1)C(=O)NC2(CC[NH+](CC2)CCC3=CC=CC=C3)C(=O)OC.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O

InChI

InChI=1S/C24H30N2O3.C6H8O7/c1-19(21-11-7-4-8-12-21)22(27)25-24(23(28)29-2)14-17-26(18-15-24)16-13-20-9-5-3-6-10-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,19H,13-18H2,1-2H3,(H,25,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)