methyl 4-[7-oxidanyl-4-oxidanylidene-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate

Systemtic Name: methyl 4-[7-oxidanyl-4-oxidanylidene-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate Openeye Name: methyl 4-[7-hydroxy-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate CAS Name: 4-[[7-hydroxy-4-oxo-8-(1-pyrrolidin-1-iumylmethyl)-1-benzopyran-3-yl]oxy]benzoic acid methyl ester IUPAC Name: methyl 4-[7-hydroxy-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate Traditional Name: 4-[7-hydroxy-4-keto-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoic acid methyl ester Formula: C22H22NO6+ MolecularWeight: 396.41318

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)OC2=COC3=C(C2=O)C=CC(=C3C[NH+]4CCCC4)O

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)OC2=COC3=C(C2=O)C=CC(=C3C[NH+]4CCCC4)O

InChI

InChI=1S/C22H21NO6/c1-27-22(26)14-4-6-15(7-5-14)29-19-13-28-21-16(20(19)25)8-9-18(24)17(21)12-23-10-2-3-11-23/h4-9,13,24H,2-3,10-12H2,1H3/p+1