ethanedioic acid; N-(2-methoxy-5-nitro-phenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine

Systemtic Name: ethanedioic acid; N-(2-methoxy-5-nitro-phenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine Openeye Name: N-(2-methoxy-5-nitro-phenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine; oxalic acid CAS Name: N-(2-methoxy-5-nitrophenyl)-1-[[4-(methylthio)phenyl]methyl]-4-piperidinamine; oxalic acid IUPAC Name: N-(2-methoxy-5-nitrophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine; oxalic acid Traditional Name: (2-methoxy-5-nitro-phenyl)-[1-[4-(methylthio)benzyl]-4-piperidyl]amine; oxalic acid Formula: C22H27N3O7S MolecularWeight: 477.53068

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)[N+](=O)[O-])NC2CCN(CC2)CC3=CC=C(C=C3)SC.C(=O)(C(=O)O)O

Isomeric SMILES

COC1=C(C=C(C=C1)[N+](=O)[O-])NC2CCN(CC2)CC3=CC=C(C=C3)SC.C(=O)(C(=O)O)O

InChI

InChI=1S/C20H25N3O3S.C2H2O4/c1-26-20-8-5-17(23(24)25)13-19(20)21-16-9-11-22(12-10-16)14-15-3-6-18(27-2)7-4-15;3-1(4)2(5)6/h3-8,13,16,21H,9-12,14H2,1-2H3;(H,3,4)(H,5,6)