(E)-but-2-enedioic acid; 3-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]-1-piperidin-1-yl-propan-1-one

Systemtic Name: (E)-but-2-enedioic acid; 3-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]-1-piperidin-1-yl-propan-1-one Openeye Name: fumaric acid; 3-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]-1-(1-piperidyl)propan-1-one CAS Name: (E)-2-butenedioic acid; 3-[4-[3-(10-phenothiazinyl)propyl]-1-piperazinyl]-1-(1-piperidinyl)-1-propanone IUPAC Name: (E)-but-2-enedioic acid; 3-[4-(3-phenothiazin-10-ylpropyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one Traditional Name: fumaric acid; 3-[4-(3-phenothiazin-10-ylpropyl)piperazino]-1-piperidino-propan-1-one Formula: C31H40N4O5S MolecularWeight: 580.7381

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)C(=O)CCN2CCN(CC2)CCCN3C4=CC=CC=C4SC5=CC=CC=C53.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CCN(CC1)C(=O)CCN2CCN(CC2)CCCN3C4=CC=CC=C4SC5=CC=CC=C53.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C27H36N4OS.C4H4O4/c32-27(30-15-6-1-7-16-30)13-18-29-21-19-28(20-22-29)14-8-17-31-23-9-2-4-11-25(23)33-26-12-5-3-10-24(26)31;5-3(6)1-2-4(7)8/h2-5,9-12H,1,6-8,13-22H2;1-2H,(H,5,6)(H,7,8)/b;2-1+