(E)-but-2-enedioic acid; 2-methyl-8-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline

Systemtic Name: (E)-but-2-enedioic acid; 2-methyl-8-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline Openeye Name: fumaric acid; 2-methyl-8-(m-tolyl)-3,4-dihydro-1H-isoquinoline CAS Name: (E)-2-butenedioic acid; 2-methyl-8-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline IUPAC Name: (E)-but-2-enedioic acid; 2-methyl-8-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline Traditional Name: fumaric acid; 2-methyl-8-(m-tolyl)-3,4-dihydro-1H-isoquinoline Formula: C21H23NO4 MolecularWeight: 353.41162

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C2=C3CN(CCC3=CC=C2)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=CC=CC(=C1)C2=C3CN(CCC3=CC=C2)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C17H19N.C4H4O4/c1-13-5-3-7-15(11-13)16-8-4-6-14-9-10-18(2)12-17(14)16;5-3(6)1-2-4(7)8/h3-8,11H,9-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+