N-(2-benzo[b][1]benzoxepin-5-ylsulfanylethyl)-2-phenyl-ethanamine; (E)-but-2-enedioic acid

Systemtic Name: N-(2-benzo[b][1]benzoxepin-5-ylsulfanylethyl)-2-phenyl-ethanamine; (E)-but-2-enedioic acid Openeye Name: N-(2-benzo[b][1]benzoxepin-5-ylsulfanylethyl)-2-phenyl-ethanamine; fumaric acid CAS Name: N-[2-(5-benzo[b][1]benzoxepinylthio)ethyl]-2-phenylethanamine; (E)-2-butenedioic acid IUPAC Name: N-(2-benzo[b][1]benzoxepin-5-ylsulfanylethyl)-2-phenylethanamine; (E)-but-2-enedioic acid Traditional Name: 2-(benzo[b][1]benzoxepin-5-ylthio)ethyl-phenethyl-amine; fumaric acid Formula: C28H27NO5S MolecularWeight: 489.58268

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCNCCSC2=CC3=CC=CC=C3OC4=CC=CC=C42.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CCNCCSC2=CC3=CC=CC=C3OC4=CC=CC=C42.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C24H23NOS.C4H4O4/c1-2-8-19(9-3-1)14-15-25-16-17-27-24-18-20-10-4-6-12-22(20)26-23-13-7-5-11-21(23)24;5-3(6)1-2-4(7)8/h1-13,18,25H,14-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1+