(E)-but-2-enedioic acid; 2-(4-methylpiperazin-1-yl)-3-phenyl-7-propan-2-yl-5H-1-benzazepine

Systemtic Name: (E)-but-2-enedioic acid; 2-(4-methylpiperazin-1-yl)-3-phenyl-7-propan-2-yl-5H-1-benzazepine Openeye Name: fumaric acid; 7-isopropyl-2-(4-methylpiperazin-1-yl)-3-phenyl-5H-1-benzazepine CAS Name: (E)-2-butenedioic acid; 2-(4-methyl-1-piperazinyl)-3-phenyl-7-propan-2-yl-5H-1-benzazepine IUPAC Name: (E)-but-2-enedioic acid; 2-(4-methylpiperazin-1-yl)-3-phenyl-7-propan-2-yl-5H-1-benzazepine Traditional Name: fumaric acid; 7-isopropyl-2-(4-methylpiperazino)-3-phenyl-5H-1-benzazepine Formula: C28H33N3O4 MolecularWeight: 475.57932

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC2=C(C=C1)N=C(C(=CC2)C3=CC=CC=C3)N4CCN(CC4)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(C)C1=CC2=C(C=C1)N=C(C(=CC2)C3=CC=CC=C3)N4CCN(CC4)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C24H29N3.C4H4O4/c1-18(2)20-10-12-23-21(17-20)9-11-22(19-7-5-4-6-8-19)24(25-23)27-15-13-26(3)14-16-27;5-3(6)1-2-4(7)8/h4-8,10-12,17-18H,9,13-16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+