(E)-but-2-enedioic acid; 2,6,7-trimethyl-8-phenyl-3,4-dihydro-1H-isoquinoline

Systemtic Name: (E)-but-2-enedioic acid; 2,6,7-trimethyl-8-phenyl-3,4-dihydro-1H-isoquinoline Openeye Name: fumaric acid; 2,6,7-trimethyl-8-phenyl-3,4-dihydro-1H-isoquinoline CAS Name: (E)-2-butenedioic acid; 2,6,7-trimethyl-8-phenyl-3,4-dihydro-1H-isoquinoline IUPAC Name: (E)-but-2-enedioic acid; 2,6,7-trimethyl-8-phenyl-3,4-dihydro-1H-isoquinoline Traditional Name: fumaric acid; 2,6,7-trimethyl-8-phenyl-3,4-dihydro-1H-isoquinoline Formula: C22H25NO4 MolecularWeight: 367.4382

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C2CN(CCC2=C1)C)C3=CC=CC=C3)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=C(C(=C2CN(CCC2=C1)C)C3=CC=CC=C3)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C18H21N.C4H4O4/c1-13-11-16-9-10-19(3)12-17(16)18(14(13)2)15-7-5-4-6-8-15;5-3(6)1-2-4(7)8/h4-8,11H,9-10,12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+