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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1CCN(CC1)C2=NC3=C(CC=C2C4=CC=CC=C4)C=C(C=C3)CC.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCN1CCN(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/C25H31N3.C4H4O4/c1-3-14-27-15-17-28(18-16-27)25-23(21-8-6-5-7-9-21)12-11-22-19-20(4-2)10-13-24(22)26-25;5-3(6)1-2-4(7)8/h5-10,12-13,19H,3-4,11,14-18H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+