(E)-but-2-enedioic acid; 6-heptoxy-3,3-dimethyl-1-[(E)-2-phenylethenyl]-4H-isoquinoline

Systemtic Name: (E)-but-2-enedioic acid; 6-heptoxy-3,3-dimethyl-1-[(E)-2-phenylethenyl]-4H-isoquinoline Openeye Name: fumaric acid; 6-heptoxy-3,3-dimethyl-1-[(E)-styryl]-4H-isoquinoline CAS Name: (E)-2-butenedioic acid; 6-heptoxy-3,3-dimethyl-1-[(E)-2-phenylethenyl]-4H-isoquinoline IUPAC Name: (E)-but-2-enedioic acid; 6-heptoxy-3,3-dimethyl-1-[(E)-2-phenylethenyl]-4H-isoquinoline Traditional Name: fumaric acid; 6-heptoxy-3,3-dimethyl-1-[(E)-styryl]-4H-isoquinoline Formula: C30H37NO5 MolecularWeight: 491.61848

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCOC1=CC2=C(C=C1)C(=NC(C2)(C)C)C=CC3=CC=CC=C3.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCCCCCOC1=CC2=C(C=C1)C(=NC(C2)(C)C)/C=C/C3=CC=CC=C3.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C26H33NO.C4H4O4/c1-4-5-6-7-11-18-28-23-15-16-24-22(19-23)20-26(2,3)27-25(24)17-14-21-12-9-8-10-13-21;5-3(6)1-2-4(7)8/h8-10,12-17,19H,4-7,11,18,20H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b17-14+;2-1+