(E)-but-2-enedioic acid; 1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-3-amine

Systemtic Name: (E)-but-2-enedioic acid; 1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-3-amine Openeye Name: fumaric acid; 1-(p-tolylsulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-3-amine CAS Name: (E)-2-butenedioic acid; 1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-3-amine IUPAC Name: (E)-but-2-enedioic acid; 1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-3-amine Traditional Name: fumaric acid; (1-tosyl-2,3,4,5-tetrahydro-1-benzazepin-3-yl)amine Formula: C38H44N4O8S2 MolecularWeight: 748.90796

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CC(CCC3=CC=CC=C32)N.CC1=CC=C(C=C1)S(=O)(=O)N2CC(CCC3=CC=CC=C32)N.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CC(CCC3=CC=CC=C32)N.CC1=CC=C(C=C1)S(=O)(=O)N2CC(CCC3=CC=CC=C32)N.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/2C17H20N2O2S.C4H4O4/c2*1-13-6-10-16(11-7-13)22(20,21)19-12-15(18)9-8-14-4-2-3-5-17(14)19;5-3(6)1-2-4(7)8/h2*2-7,10-11,15H,8-9,12,18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+