(E)-but-2-enedioic acid; 1-[2-(4-pyridin-4-ylpiperazin-1-yl)propyl]azepane

Systemtic Name: (E)-but-2-enedioic acid; 1-[2-(4-pyridin-4-ylpiperazin-1-yl)propyl]azepane Openeye Name: fumaric acid; 1-[2-[4-(4-pyridyl)piperazin-1-yl]propyl]azepane CAS Name: (E)-2-butenedioic acid; 1-[2-(4-pyridin-4-yl-1-piperazinyl)propyl]azepane IUPAC Name: (E)-but-2-enedioic acid; 1-[2-(4-pyridin-4-ylpiperazin-1-yl)propyl]azepane Traditional Name: fumaric acid; 1-[2-[4-(4-pyridyl)piperazino]propyl]azepane Formula: C22H34N4O4 MolecularWeight: 418.52976

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CN1CCCCCC1)N2CCN(CC2)C3=CC=NC=C3.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(CN1CCCCCC1)N2CCN(CC2)C3=CC=NC=C3.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C18H30N4.C4H4O4/c1-17(16-20-10-4-2-3-5-11-20)21-12-14-22(15-13-21)18-6-8-19-9-7-18;5-3(6)1-2-4(7)8/h6-9,17H,2-5,10-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+