(E)-but-2-enedioic acid; 1-methyl-4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine

Systemtic Name: (E)-but-2-enedioic acid; 1-methyl-4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine Openeye Name: fumaric acid; 1-methyl-4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine CAS Name: (E)-2-butenedioic acid; 1-methyl-4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine IUPAC Name: (E)-but-2-enedioic acid; 1-methyl-4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine Traditional Name: fumaric acid; 1-methyl-4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine Formula: C28H32N2O8S MolecularWeight: 556.62728

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=CC2=C(SC3=CC=CC=C3CC2N4CCN(CC4)C)C=C1.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C20H24N2S.2C4H4O4/c1-15-7-8-20-17(13-15)18(22-11-9-21(2)10-12-22)14-16-5-3-4-6-19(16)23-20;2*5-3(6)1-2-4(7)8/h3-8,13,18H,9-12,14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+