7-bromanyl-3-phenyl-2-piperazin-1-yl-5H-1-benzazepine; (E)-but-2-enedioic acid

Systemtic Name: 7-bromanyl-3-phenyl-2-piperazin-1-yl-5H-1-benzazepine; (E)-but-2-enedioic acid Openeye Name: 7-bromo-3-phenyl-2-piperazin-1-yl-5H-1-benzazepine; fumaric acid CAS Name: 7-bromo-3-phenyl-2-(1-piperazinyl)-5H-1-benzazepine; (E)-2-butenedioic acid IUPAC Name: 7-bromo-3-phenyl-2-piperazin-1-yl-5H-1-benzazepine; (E)-but-2-enedioic acid Traditional Name: 7-bromo-3-phenyl-2-piperazino-5H-1-benzazepine; fumaric acid Formula: C24H24BrN3O4 MolecularWeight: 498.36906

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1)C2=NC3=C(CC=C2C4=CC=CC=C4)C=C(C=C3)Br.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CN(CCN1)C2=NC3=C(CC=C2C4=CC=CC=C4)C=C(C=C3)Br.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C20H20BrN3.C4H4O4/c21-17-7-9-19-16(14-17)6-8-18(15-4-2-1-3-5-15)20(23-19)24-12-10-22-11-13-24;5-3(6)1-2-4(7)8/h1-5,7-9,14,22H,6,10-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+