3-(4-ethylphenoxy)-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-4-oxidanylidene-2-(trifluoromethyl)chromen-7-olate

Systemtic Name: 3-(4-ethylphenoxy)-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-4-oxidanylidene-2-(trifluoromethyl)chromen-7-olate Openeye Name: 3-(4-ethylphenoxy)-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate CAS Name: 3-(4-ethylphenoxy)-8-[[(3S)-3-methyl-1-piperidin-1-iumyl]methyl]-4-oxo-2-(trifluoromethyl)-1-benzopyran-7-olate IUPAC Name: 3-(4-ethylphenoxy)-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate Traditional Name: 3-(4-ethylphenoxy)-4-keto-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-7-olate Formula: C25H26F3NO4 MolecularWeight: 461.47345

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCC(C4)C)[O-])C(F)(F)F

Isomeric SMILES

CCC1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCC[C@@H](C4)C)[O-])C(F)(F)F

InChI

InChI=1S/C25H26F3NO4/c1-3-16-6-8-17(9-7-16)32-23-21(31)18-10-11-20(30)19(14-29-12-4-5-15(2)13-29)22(18)33-24(23)25(26,27)28/h6-11,15,30H,3-5,12-14H2,1-2H3/t15-/m0/s1