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

Systemtic Name: ethanedioate; methyl 4-[ethanoyl(phenylmethoxy)amino]-1-phenethyl-piperidin-1-ium-4-carboxylate Openeye Name: methyl 4-[acetyl(benzyloxy)amino]-1-phenethyl-piperidin-1-ium-4-carboxylate; oxalate CAS Name: 4-[acetyl(phenylmethoxy)amino]-1-phenethyl-4-piperidin-1-iumcarboxylic acid methyl ester; oxalate IUPAC Name: methyl 4-[acetyl(phenylmethoxy)amino]-1-phenethylpiperidin-1-ium-4-carboxylate; oxalate Traditional Name: 4-[acetyl(benzoxy)amino]-1-phenethyl-piperidin-1-ium-4-carboxylic acid methyl ester; oxalate Formula: C50H62N4O12 MolecularWeight: 911.04688

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N(C1(CC[NH+](CC1)CCC2=CC=CC=C2)C(=O)OC)OCC3=CC=CC=C3.CC(=O)N(C1(CC[NH+](CC1)CCC2=CC=CC=C2)C(=O)OC)OCC3=CC=CC=C3.C(=O)(C(=O)[O-])[O-]

Isomeric SMILES

CC(=O)N(C1(CC[NH+](CC1)CCC2=CC=CC=C2)C(=O)OC)OCC3=CC=CC=C3.CC(=O)N(C1(CC[NH+](CC1)CCC2=CC=CC=C2)C(=O)OC)OCC3=CC=CC=C3.C(=O)(C(=O)[O-])[O-]

InChI

InChI=1S/2C24H30N2O4.C2H2O4/c2*1-20(27)26(30-19-22-11-7-4-8-12-22)24(23(28)29-2)14-17-25(18-15-24)16-13-21-9-5-3-6-10-21;3-1(4)2(5)6/h2*3-12H,13-19H2,1-2H3;(H,3,4)(H,5,6)