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

Systemtic Name: (E)-but-2-enedioic acid; 2-(4-butylpiperazin-1-yl)-7-ethyl-3-phenyl-5H-1-benzazepine Openeye Name: 2-(4-butylpiperazin-1-yl)-7-ethyl-3-phenyl-5H-1-benzazepine; fumaric acid CAS Name: (E)-2-butenedioic acid; 2-(4-butyl-1-piperazinyl)-7-ethyl-3-phenyl-5H-1-benzazepine IUPAC Name: (E)-but-2-enedioic acid; 2-(4-butylpiperazin-1-yl)-7-ethyl-3-phenyl-5H-1-benzazepine Traditional Name: 2-(4-butylpiperazino)-7-ethyl-3-phenyl-5H-1-benzazepine; fumaric acid Formula: C30H37N3O4 MolecularWeight: 503.63248

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1CCN(CC1)C2=NC3=C(CC=C2C4=CC=CC=C4)C=C(C=C3)CC.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCCN1CCN(CC1)C2=NC3=C(CC=C2C4=CC=CC=C4)C=C(C=C3)CC.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C26H33N3.C4H4O4/c1-3-5-15-28-16-18-29(19-17-28)26-24(22-9-7-6-8-10-22)13-12-23-20-21(4-2)11-14-25(23)27-26;5-3(6)1-2-4(7)8/h6-11,13-14,20H,3-5,12,15-19H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+