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

Systemtic Name: (E)-but-2-enedioic acid; 6-butoxy-3,3-dimethyl-1-[(E)-2-phenylethenyl]-4H-isoquinoline Openeye Name: 6-butoxy-3,3-dimethyl-1-[(E)-styryl]-4H-isoquinoline; fumaric acid CAS Name: (E)-2-butenedioic acid; 6-butoxy-3,3-dimethyl-1-[(E)-2-phenylethenyl]-4H-isoquinoline IUPAC Name: (E)-but-2-enedioic acid; 6-butoxy-3,3-dimethyl-1-[(E)-2-phenylethenyl]-4H-isoquinoline Traditional Name: 6-butoxy-3,3-dimethyl-1-[(E)-styryl]-4H-isoquinoline; fumaric acid Formula: C27H31NO5 MolecularWeight: 449.53874

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC2=C(C=C1)C(=NC(C2)(C)C)C=CC3=CC=CC=C3.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCCOC1=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/C23H27NO.C4H4O4/c1-4-5-15-25-20-12-13-21-19(16-20)17-23(2,3)24-22(21)14-11-18-9-7-6-8-10-18;5-3(6)1-2-4(7)8/h6-14,16H,4-5,15,17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b14-11+;2-1+