ethanedioate; methyl 4-[ethanoyl(phenylmethoxy)amino]-1-(2-phenylpropyl)piperidin-1-ium-4-carboxylate

Systemtic Name: ethanedioate; methyl 4-[ethanoyl(phenylmethoxy)amino]-1-(2-phenylpropyl)piperidin-1-ium-4-carboxylate Openeye Name: methyl 4-[acetyl(benzyloxy)amino]-1-(2-phenylpropyl)piperidin-1-ium-4-carboxylate; oxalate CAS Name: 4-[acetyl(phenylmethoxy)amino]-1-(2-phenylpropyl)-4-piperidin-1-iumcarboxylic acid methyl ester; oxalate IUPAC Name: methyl 4-[acetyl(phenylmethoxy)amino]-1-(2-phenylpropyl)piperidin-1-ium-4-carboxylate; oxalate Traditional Name: 4-[acetyl(benzoxy)amino]-1-(2-phenylpropyl)piperidin-1-ium-4-carboxylic acid methyl ester; oxalate Formula: C52H66N4O12 MolecularWeight: 939.10004

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Descriptors Computed from Structure

Canonical SMILES:

CC(C[NH+]1CCC(CC1)(C(=O)OC)N(C(=O)C)OCC2=CC=CC=C2)C3=CC=CC=C3.CC(C[NH+]1CCC(CC1)(C(=O)OC)N(C(=O)C)OCC2=CC=CC=C2)C3=CC=CC=C3.C(=O)(C(=O)[O-])[O-]

Isomeric SMILES

CC(C[NH+]1CCC(CC1)(C(=O)OC)N(C(=O)C)OCC2=CC=CC=C2)C3=CC=CC=C3.CC(C[NH+]1CCC(CC1)(C(=O)OC)N(C(=O)C)OCC2=CC=CC=C2)C3=CC=CC=C3.C(=O)(C(=O)[O-])[O-]

InChI

InChI=1S/2C25H32N2O4.C2H2O4/c2*1-20(23-12-8-5-9-13-23)18-26-16-14-25(15-17-26,24(29)30-3)27(21(2)28)31-19-22-10-6-4-7-11-22;3-1(4)2(5)6/h2*4-13,20H,14-19H2,1-3H3;(H,3,4)(H,5,6)