[(4E)-5-cyano-5-isoquinolin-2-ium-2-yl-4-oxidanyl-penta-1,4-dien-2-yl] methyl carbonate

Systemtic Name: [(4E)-5-cyano-5-isoquinolin-2-ium-2-yl-4-oxidanyl-penta-1,4-dien-2-yl] methyl carbonate Openeye Name: [(E)-4-cyano-3-hydroxy-4-isoquinolin-2-ium-2-yl-1-methylene-but-3-enyl] methyl carbonate CAS Name: carbonic acid [(4E)-5-cyano-4-hydroxy-5-(2-isoquinolin-2-iumyl)penta-1,4-dien-2-yl] methyl ester IUPAC Name: [(4E)-5-cyano-4-hydroxy-5-isoquinolin-2-ium-2-ylpenta-1,4-dien-2-yl] methyl carbonate Traditional Name: carbonic acid [(E)-4-cyano-3-hydroxy-4-isoquinolin-2-ium-2-yl-1-methylene-but-3-enyl] methyl ester Formula: C17H15N2O4+ MolecularWeight: 311.312

Click to see the large picture

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/p+1/b16-15+