(E)-but-2-enedioic acid; 4-(1-phenethylpiperidin-3-yl)benzene-1,2-diol

Systemtic Name: (E)-but-2-enedioic acid; 4-(1-phenethylpiperidin-3-yl)benzene-1,2-diol Openeye Name: fumaric acid; 4-(1-phenethyl-3-piperidyl)benzene-1,2-diol CAS Name: (E)-2-butenedioic acid; 4-(1-phenethyl-3-piperidinyl)benzene-1,2-diol IUPAC Name: (E)-but-2-enedioic acid; 4-(1-phenethylpiperidin-3-yl)benzene-1,2-diol Traditional Name: fumaric acid; 4-(1-phenethyl-3-piperidyl)pyrocatechol Formula: C23H27NO6 MolecularWeight: 413.46358

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)CCC2=CC=CC=C2)C3=CC(=C(C=C3)O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CC(CN(C1)CCC2=CC=CC=C2)C3=CC(=C(C=C3)O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C19H23NO2.C4H4O4/c21-18-9-8-16(13-19(18)22)17-7-4-11-20(14-17)12-10-15-5-2-1-3-6-15;5-3(6)1-2-4(7)8/h1-3,5-6,8-9,13,17,21-22H,4,7,10-12,14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+