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

Systemtic Name: (E)-but-2-enedioic acid; 7-ethyl-3-phenyl-2-(4-propan-2-ylpiperazin-1-yl)-5H-1-benzazepine Openeye Name: 7-ethyl-2-(4-isopropylpiperazin-1-yl)-3-phenyl-5H-1-benzazepine; fumaric acid CAS Name: (E)-2-butenedioic acid; 7-ethyl-3-phenyl-2-(4-propan-2-yl-1-piperazinyl)-5H-1-benzazepine IUPAC Name: (E)-but-2-enedioic acid; 7-ethyl-3-phenyl-2-(4-propan-2-ylpiperazin-1-yl)-5H-1-benzazepine Traditional Name: 7-ethyl-2-(4-isopropylpiperazino)-3-phenyl-5H-1-benzazepine; fumaric acid Formula: C29H35N3O4 MolecularWeight: 489.6059

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=C(C=C1)N=C(C(=CC2)C3=CC=CC=C3)N4CCN(CC4)C(C)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCC1=CC2=C(C=C1)N=C(C(=CC2)C3=CC=CC=C3)N4CCN(CC4)C(C)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C25H31N3.C4H4O4/c1-4-20-10-13-24-22(18-20)11-12-23(21-8-6-5-7-9-21)25(26-24)28-16-14-27(15-17-28)19(2)3;5-3(6)1-2-4(7)8/h5-10,12-13,18-19H,4,11,14-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+