2-(1-ethyl-1-heptyl-7-methyl-4-oxidanylidene-cinnolin-1-ium-3-yl)carbonyloxyethanoic acid

Systemtic Name: 2-(1-ethyl-1-heptyl-7-methyl-4-oxidanylidene-cinnolin-1-ium-3-yl)carbonyloxyethanoic acid Openeye Name: 2-(1-ethyl-1-heptyl-7-methyl-4-oxo-cinnolin-1-ium-3-carbonyl)oxyacetic acid CAS Name: 2-[(1-ethyl-1-heptyl-7-methyl-4-oxo-3-cinnolin-1-iumyl)-oxomethoxy]acetic acid IUPAC Name: 2-(1-ethyl-1-heptyl-7-methyl-4-oxocinnolin-1-ium-3-carbonyl)oxyacetic acid Traditional Name: 2-(1-ethyl-1-heptyl-4-keto-7-methyl-cinnolin-1-ium-3-carbonyl)oxyacetic acid Formula: C21H29N2O5+ MolecularWeight: 389.46536

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC[N+]1(C2=C(C=CC(=C2)C)C(=O)C(=N1)C(=O)OCC(=O)O)CC

Isomeric SMILES

CCCCCCC[N+]1(C2=C(C=CC(=C2)C)C(=O)C(=N1)C(=O)OCC(=O)O)CC

InChI

InChI=1S/C21H28N2O5/c1-4-6-7-8-9-12-23(5-2)17-13-15(3)10-11-16(17)20(26)19(22-23)21(27)28-14-18(24)25/h10-11,13H,4-9,12,14H2,1-3H3/p+1