ethanedioate; hydron; methyl (3S,4R)-3-methyl-1-phenethyl-4-(2-phenylpropanoylamino)piperidin-1-ium-4-carboxylate

Systemtic Name: ethanedioate; hydron; methyl (3S,4R)-3-methyl-1-phenethyl-4-(2-phenylpropanoylamino)piperidin-1-ium-4-carboxylate Openeye Name: hydron; methyl (3S,4R)-3-methyl-1-phenethyl-4-(2-phenylpropanoylamino)piperidin-1-ium-4-carboxylate; oxalate CAS Name: hydron; (3S,4R)-3-methyl-4-[(1-oxo-2-phenylpropyl)amino]-1-phenethyl-4-piperidin-1-iumcarboxylic acid methyl ester; oxalate IUPAC Name: hydron; methyl (3S,4R)-3-methyl-1-phenethyl-4-(2-phenylpropanoylamino)piperidin-1-ium-4-carboxylate; oxalate Traditional Name: (3S,4R)-4-(hydratropoylamino)-3-methyl-1-phenethyl-piperidin-1-ium-4-carboxylic acid methyl ester; hydron; oxalate Formula: C27H34N2O7 MolecularWeight: 498.56806

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Descriptors Computed from Structure

Canonical SMILES:

[H+].CC1C[NH+](CCC1(C(=O)OC)NC(=O)C(C)C2=CC=CC=C2)CCC3=CC=CC=C3.C(=O)(C(=O)[O-])[O-]

Isomeric SMILES

[H+].C[C@H]1C[NH+](CC[C@@]1(C(=O)OC)NC(=O)C(C)C2=CC=CC=C2)CCC3=CC=CC=C3.C(=O)(C(=O)[O-])[O-]

InChI

InChI=1S/C25H32N2O3.C2H2O4/c1-19-18-27(16-14-21-10-6-4-7-11-21)17-15-25(19,24(29)30-3)26-23(28)20(2)22-12-8-5-9-13-22;3-1(4)2(5)6/h4-13,19-20H,14-18H2,1-3H3,(H,26,28);(H,3,4)(H,5,6)/t19-,20?,25+;/m0./s1