(1E)-1-cyano-1-isoquinolin-2-ium-2-yl-4-methoxycarbonyloxy-penta-1,4-dien-2-olate

Systemtic Name: (1E)-1-cyano-1-isoquinolin-2-ium-2-yl-4-methoxycarbonyloxy-penta-1,4-dien-2-olate Openeye Name: (1E)-1-cyano-1-isoquinolin-2-ium-2-yl-4-methoxycarbonyloxy-penta-1,4-dien-2-olate CAS Name: (1E)-1-cyano-1-(2-isoquinolin-2-iumyl)-4-methoxycarbonyloxy-2-penta-1,4-dienolate IUPAC Name: (1E)-1-cyano-1-isoquinolin-2-ium-2-yl-4-methoxycarbonyloxypenta-1,4-dien-2-olate Traditional Name: (1E)-4-carbomethoxyoxy-1-cyano-1-isoquinolin-2-ium-2-yl-penta-1,4-dien-2-olate Formula: C17H14N2O4 MolecularWeight: 310.30406

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)OC(=C)CC(=C(C#N)[N+]1=CC2=CC=CC=C2C=C1)[O-]

Isomeric SMILES

COC(=O)OC(=C)C/C(=C(/C#N)\[N+]1=CC2=CC=CC=C2C=C1)/[O-]

InChI

InChI=1S/C17H14N2O4/c1-12(23-17(21)22-2)9-16(20)15(10-18)19-8-7-13-5-3-4-6-14(13)11-19/h3-8,11H,1,9H2,2H3/b16-15+