(E)-but-2-enedioate; 2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline

Systemtic Name: (E)-but-2-enedioate; 2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline Openeye Name: (E)-but-2-enedioate; 2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline CAS Name: (E)-2-butenedioate; 2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline IUPAC Name: (E)-but-2-enedioate; 2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline Traditional Name: 2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline fumarate Formula: C20H19NO4-2 MolecularWeight: 337.36916

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCC2=CC=CC(=C2C1)C3=CC=CC=C3.C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

CN1CCC2=CC=CC(=C2C1)C3=CC=CC=C3.C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/C16H17N.C4H4O4/c1-17-11-10-14-8-5-9-15(16(14)12-17)13-6-3-2-4-7-13;5-3(6)1-2-4(7)8/h2-9H,10-12H2,1H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1+