(E)-but-2-enedioic acid; 2-(3-ethylsulfanyl-11-methyl-benzo[b][1]benzazepin-5-yl)-N-methyl-ethanamine

Systemtic Name: (E)-but-2-enedioic acid; 2-(3-ethylsulfanyl-11-methyl-benzo[b][1]benzazepin-5-yl)-N-methyl-ethanamine Openeye Name: 2-(3-ethylsulfanyl-11-methyl-benzo[b][1]benzazepin-5-yl)-N-methyl-ethanamine; fumaric acid CAS Name: (E)-2-butenedioic acid; 2-[3-(ethylthio)-11-methyl-5-benzo[b][1]benzazepinyl]-N-methylethanamine IUPAC Name: (E)-but-2-enedioic acid; 2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine Traditional Name: 2-[3-(ethylthio)-11-methyl-benzo[b][1]benzazepin-5-yl]ethyl-methyl-amine; fumaric acid Formula: C24H28N2O4S MolecularWeight: 440.55512

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=CC2=C(C=C1)N(C3=CC=CC=C3C=C2CCNC)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCSC1=CC2=C(C=C1)N(C3=CC=CC=C3C=C2CCNC)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C20H24N2S.C4H4O4/c1-4-23-17-9-10-20-18(14-17)15(11-12-21-2)13-16-7-5-6-8-19(16)22(20)3;5-3(6)1-2-4(7)8/h5-10,13-14,21H,4,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+