ethanedioate; methyl 4-[ethanoyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-methylpropyl)piperidin-1-ium-4-carboxylate

Systemtic Name: ethanedioate; methyl 4-[ethanoyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-methylpropyl)piperidin-1-ium-4-carboxylate Openeye Name: methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-isobutyl-piperidin-1-ium-4-carboxylate; oxalate CAS Name: 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-methylpropyl)-4-piperidin-1-iumcarboxylic acid methyl ester; oxalate IUPAC Name: methyl 4-[acetyl-[(2-methoxyphenyl)methoxy]amino]-1-(2-methylpropyl)piperidin-1-ium-4-carboxylate; oxalate Traditional Name: 4-[acetyl(o-anisyloxy)amino]-1-isobutyl-piperidin-1-ium-4-carboxylic acid methyl ester; oxalate Formula: C44H66N4O14 MolecularWeight: 875.01324

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C[NH+]1CCC(CC1)(C(=O)OC)N(C(=O)C)OCC2=CC=CC=C2OC.CC(C)C[NH+]1CCC(CC1)(C(=O)OC)N(C(=O)C)OCC2=CC=CC=C2OC.C(=O)(C(=O)[O-])[O-]

Isomeric SMILES

CC(C)C[NH+]1CCC(CC1)(C(=O)OC)N(C(=O)C)OCC2=CC=CC=C2OC.CC(C)C[NH+]1CCC(CC1)(C(=O)OC)N(C(=O)C)OCC2=CC=CC=C2OC.C(=O)(C(=O)[O-])[O-]

InChI

InChI=1S/2C21H32N2O5.C2H2O4/c2*1-16(2)14-22-12-10-21(11-13-22,20(25)27-5)23(17(3)24)28-15-18-8-6-7-9-19(18)26-4;3-1(4)2(5)6/h2*6-9,16H,10-15H2,1-5H3;(H,3,4)(H,5,6)