ethyl 4-[8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-oxidanyl-4-oxidanylidene-chromen-3-yl]oxybenzoate

Systemtic Name: ethyl 4-[8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-oxidanyl-4-oxidanylidene-chromen-3-yl]oxybenzoate Openeye Name: ethyl 4-[8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-4-oxo-chromen-3-yl]oxybenzoate CAS Name: 4-[[8-[[(3S,5S)-3,5-dimethyl-1-piperidin-1-iumyl]methyl]-7-hydroxy-4-oxo-1-benzopyran-3-yl]oxy]benzoic acid ethyl ester IUPAC Name: ethyl 4-[8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate Traditional Name: 4-[8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-4-keto-chromen-3-yl]oxybenzoic acid ethyl ester Formula: C26H30NO6+ MolecularWeight: 452.5195

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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+]4CC(CC(C4)C)C)O

Isomeric SMILES

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

InChI

InChI=1S/C26H29NO6/c1-4-31-26(30)18-5-7-19(8-6-18)33-23-15-32-25-20(24(23)29)9-10-22(28)21(25)14-27-12-16(2)11-17(3)13-27/h5-10,15-17,28H,4,11-14H2,1-3H3/p+1/t16-,17-/m0/s1