ethanedioic acid; 4-[1-(phenylmethyl)piperidin-3-yl]benzene-1,2-diol

Systemtic Name: ethanedioic acid; 4-[1-(phenylmethyl)piperidin-3-yl]benzene-1,2-diol Openeye Name: 4-(1-benzyl-3-piperidyl)benzene-1,2-diol; oxalic acid CAS Name: oxalic acid; 4-[1-(phenylmethyl)-3-piperidinyl]benzene-1,2-diol IUPAC Name: 4-(1-benzylpiperidin-3-yl)benzene-1,2-diol; oxalic acid Traditional Name: 4-(1-benzyl-3-piperidyl)pyrocatechol; oxalic acid Formula: C38H44N2O8 MolecularWeight: 656.76456

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)CC2=CC=CC=C2)C3=CC(=C(C=C3)O)O.C1CC(CN(C1)CC2=CC=CC=C2)C3=CC(=C(C=C3)O)O.C(=O)(C(=O)O)O

Isomeric SMILES

C1CC(CN(C1)CC2=CC=CC=C2)C3=CC(=C(C=C3)O)O.C1CC(CN(C1)CC2=CC=CC=C2)C3=CC(=C(C=C3)O)O.C(=O)(C(=O)O)O

InChI

InChI=1S/2C18H21NO2.C2H2O4/c2*20-17-9-8-15(11-18(17)21)16-7-4-10-19(13-16)12-14-5-2-1-3-6-14;3-1(4)2(5)6/h2*1-3,5-6,8-9,11,16,20-21H,4,7,10,12-13H2;(H,3,4)(H,5,6)