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

Systemtic Name: (E)-but-2-enedioic acid; 3-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5H-1-benzazepine Openeye Name: fumaric acid; 3-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5H-1-benzazepine CAS Name: (E)-2-butenedioic acid; 3-(4-methoxyphenyl)-2-(4-methyl-1-piperazinyl)-5H-1-benzazepine IUPAC Name: (E)-but-2-enedioic acid; 3-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5H-1-benzazepine Traditional Name: fumaric acid; 3-(4-methoxyphenyl)-2-(4-methylpiperazino)-5H-1-benzazepine Formula: C26H29N3O5 MolecularWeight: 463.52556

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2=NC3=CC=CC=C3CC=C2C4=CC=C(C=C4)OC.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN1CCN(CC1)C2=NC3=CC=CC=C3CC=C2C4=CC=C(C=C4)OC.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C22H25N3O.C4H4O4/c1-24-13-15-25(16-14-24)22-20(17-7-10-19(26-2)11-8-17)12-9-18-5-3-4-6-21(18)23-22;5-3(6)1-2-4(7)8/h3-8,10-12H,9,13-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+