4-[2-(diphenethylamino)ethyl]benzene-1,2-diol; ethanedioate

Systemtic Name: 4-[2-(diphenethylamino)ethyl]benzene-1,2-diol; ethanedioate Openeye Name: 4-[2-(diphenethylamino)ethyl]benzene-1,2-diol; oxalate CAS Name: 4-[2-(diphenethylamino)ethyl]benzene-1,2-diol; oxalate IUPAC Name: 4-[2-(diphenethylamino)ethyl]benzene-1,2-diol; oxalate Traditional Name: 4-[2-(diphenethylamino)ethyl]pyrocatechol; oxalate Formula: C50H54N2O8-2 MolecularWeight: 810.97236

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCN(CCC2=CC=CC=C2)CCC3=CC(=C(C=C3)O)O.C1=CC=C(C=C1)CCN(CCC2=CC=CC=C2)CCC3=CC(=C(C=C3)O)O.C(=O)(C(=O)[O-])[O-]

Isomeric SMILES

C1=CC=C(C=C1)CCN(CCC2=CC=CC=C2)CCC3=CC(=C(C=C3)O)O.C1=CC=C(C=C1)CCN(CCC2=CC=CC=C2)CCC3=CC(=C(C=C3)O)O.C(=O)(C(=O)[O-])[O-]

InChI

InChI=1S/2C24H27NO2.C2H2O4/c2*26-23-12-11-22(19-24(23)27)15-18-25(16-13-20-7-3-1-4-8-20)17-14-21-9-5-2-6-10-21;3-1(4)2(5)6/h2*1-12,19,26-27H,13-18H2;(H,3,4)(H,5,6)/p-2