diethyl 2-(1-oxidanyl-3-oxidanylidene-inden-2-yl)-3-pyridin-1-ium-1-yl-butanedioate

Systemtic Name: diethyl 2-(1-oxidanyl-3-oxidanylidene-inden-2-yl)-3-pyridin-1-ium-1-yl-butanedioate Openeye Name: diethyl 2-(1-hydroxy-3-oxo-inden-2-yl)-3-pyridin-1-ium-1-yl-butanedioate CAS Name: 2-(1-hydroxy-3-oxo-2-indenyl)-3-(1-pyridin-1-iumyl)butanedioic acid diethyl ester IUPAC Name: diethyl 2-(1-hydroxy-3-oxoinden-2-yl)-3-pyridin-1-ium-1-ylbutanedioate Traditional Name: 2-(1-hydroxy-3-keto-inden-2-yl)-3-pyridin-1-ium-1-yl-succinic acid diethyl ester Formula: C22H22NO6+ MolecularWeight: 396.41318

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C1=C(C2=CC=CC=C2C1=O)O)C(C(=O)OCC)[N+]3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C(C1=C(C2=CC=CC=C2C1=O)O)C(C(=O)OCC)[N+]3=CC=CC=C3

InChI

InChI=1S/C22H21NO6/c1-3-28-21(26)16(17-19(24)14-10-6-7-11-15(14)20(17)25)18(22(27)29-4-2)23-12-8-5-9-13-23/h5-13,16,18H,3-4H2,1-2H3/p+1