(E)-but-2-enedioic acid; 8-chloranyl-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol

Systemtic Name: (E)-but-2-enedioic acid; 8-chloranyl-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol Openeye Name: 8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol; fumaric acid CAS Name: (E)-2-butenedioic acid; 8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol IUPAC Name: (E)-but-2-enedioic acid; 8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol Traditional Name: 8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol; fumaric acid Formula: C21H22ClNO5 MolecularWeight: 403.85608

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Cl.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Cl.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C17H18ClNO.C4H4O4/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12;5-3(6)1-2-4(7)8/h2-6,9-10,15,20H,7-8,11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+