ethyl 4-[7-oxidanyl-4-oxidanylidene-8-[[(2S)-2-thiophen-2-ylpiperidin-1-ium-1-yl]methyl]chromen-3-yl]oxybenzoate

Systemtic Name: ethyl 4-[7-oxidanyl-4-oxidanylidene-8-[[(2S)-2-thiophen-2-ylpiperidin-1-ium-1-yl]methyl]chromen-3-yl]oxybenzoate Openeye Name: ethyl 4-[7-hydroxy-4-oxo-8-[[(2S)-2-(2-thienyl)piperidin-1-ium-1-yl]methyl]chromen-3-yl]oxybenzoate CAS Name: 4-[[7-hydroxy-4-oxo-8-[[(2S)-2-thiophen-2-yl-1-piperidin-1-iumyl]methyl]-1-benzopyran-3-yl]oxy]benzoic acid ethyl ester IUPAC Name: ethyl 4-[7-hydroxy-4-oxo-8-[[(2S)-2-thiophen-2-ylpiperidin-1-ium-1-yl]methyl]chromen-3-yl]oxybenzoate Traditional Name: 4-[7-hydroxy-4-keto-8-[[(2S)-2-(2-thienyl)piperidin-1-ium-1-yl]methyl]chromen-3-yl]oxybenzoic acid ethyl ester Formula: C28H28NO6S+ MolecularWeight: 506.59002

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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+]4CCCCC4C5=CC=CS5)O

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)OC2=COC3=C(C2=O)C=CC(=C3C[NH+]4CCCC[C@H]4C5=CC=CS5)O

InChI

InChI=1S/C28H27NO6S/c1-2-33-28(32)18-8-10-19(11-9-18)35-24-17-34-27-20(26(24)31)12-13-23(30)21(27)16-29-14-4-3-6-22(29)25-7-5-15-36-25/h5,7-13,15,17,22,30H,2-4,6,14,16H2,1H3/p+1/t22-/m0/s1