ethanedioate; N-(1-phenethyl-4-pyridin-2-yl-piperidin-1-ium-4-yl)-N-phenyl-propanamide

Systemtic Name: ethanedioate; N-(1-phenethyl-4-pyridin-2-yl-piperidin-1-ium-4-yl)-N-phenyl-propanamide Openeye Name: oxalate; N-[1-phenethyl-4-(2-pyridyl)piperidin-1-ium-4-yl]-N-phenyl-propanamide CAS Name: oxalate; N-[1-phenethyl-4-(2-pyridinyl)-4-piperidin-1-iumyl]-N-phenylpropanamide IUPAC Name: oxalate; N-(1-phenethyl-4-pyridin-2-ylpiperidin-1-ium-4-yl)-N-phenylpropanamide Traditional Name: oxalate; N-[1-phenethyl-4-(2-pyridyl)piperidin-1-ium-4-yl]-N-phenyl-propionamide Formula: C56H64N6O6 MolecularWeight: 917.14396

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)N(C1=CC=CC=C1)C2(CC[NH+](CC2)CCC3=CC=CC=C3)C4=CC=CC=N4.CCC(=O)N(C1=CC=CC=C1)C2(CC[NH+](CC2)CCC3=CC=CC=C3)C4=CC=CC=N4.C(=O)(C(=O)[O-])[O-]

Isomeric SMILES

CCC(=O)N(C1=CC=CC=C1)C2(CC[NH+](CC2)CCC3=CC=CC=C3)C4=CC=CC=N4.CCC(=O)N(C1=CC=CC=C1)C2(CC[NH+](CC2)CCC3=CC=CC=C3)C4=CC=CC=N4.C(=O)(C(=O)[O-])[O-]

InChI

InChI=1S/2C27H31N3O.C2H2O4/c2*1-2-26(31)30(24-13-7-4-8-14-24)27(25-15-9-10-19-28-25)17-21-29(22-18-27)20-16-23-11-5-3-6-12-23;3-1(4)2(5)6/h2*3-15,19H,2,16-18,20-22H2,1H3;(H,3,4)(H,5,6)