ethyl 4-[8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-7-oxidanyl-4-oxidanylidene-chromen-3-yl]oxybenzoate

Systemtic Name: ethyl 4-[8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-7-oxidanyl-4-oxidanylidene-chromen-3-yl]oxybenzoate Openeye Name: ethyl 4-[7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-4-oxo-chromen-3-yl]oxybenzoate CAS Name: 4-[[7-hydroxy-8-[[(3S)-3-methyl-1-piperidin-1-iumyl]methyl]-4-oxo-1-benzopyran-3-yl]oxy]benzoic acid ethyl ester IUPAC Name: ethyl 4-[7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate Traditional Name: 4-[7-hydroxy-4-keto-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-3-yl]oxybenzoic acid ethyl ester Formula: C25H28NO6+ MolecularWeight: 438.49292

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)OC2=COC3=C(C2=O)C=CC(=C3C[NH+]4CCCC(C4)C)O

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)OC2=COC3=C(C2=O)C=CC(=C3C[NH+]4CCC[C@@H](C4)C)O

InChI

InChI=1S/C25H27NO6/c1-3-30-25(29)17-6-8-18(9-7-17)32-22-15-31-24-19(23(22)28)10-11-21(27)20(24)14-26-12-4-5-16(2)13-26/h6-11,15-16,27H,3-5,12-14H2,1-2H3/p+1/t16-/m0/s1