3-(4-tert-butylphenoxy)-8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-oxidanyl-2-(trifluoromethyl)chromen-4-one

Systemtic Name: 3-(4-tert-butylphenoxy)-8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-oxidanyl-2-(trifluoromethyl)chromen-4-one Openeye Name: 3-(4-tert-butylphenoxy)-8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one CAS Name: 3-(4-tert-butylphenoxy)-8-[[(2S)-2-ethyl-1-piperidin-1-iumyl]methyl]-7-hydroxy-2-(trifluoromethyl)-1-benzopyran-4-one IUPAC Name: 3-(4-tert-butylphenoxy)-8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one Traditional Name: 3-(4-tert-butylphenoxy)-8-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromone Formula: C28H33F3NO4+ MolecularWeight: 504.56113

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Descriptors Computed from Structure

Canonical SMILES:

CCC1CCCC[NH+]1CC2=C(C=CC3=C2OC(=C(C3=O)OC4=CC=C(C=C4)C(C)(C)C)C(F)(F)F)O

Isomeric SMILES

CC[C@H]1CCCC[NH+]1CC2=C(C=CC3=C2OC(=C(C3=O)OC4=CC=C(C=C4)C(C)(C)C)C(F)(F)F)O

InChI

InChI=1S/C28H32F3NO4/c1-5-18-8-6-7-15-32(18)16-21-22(33)14-13-20-23(34)25(26(28(29,30)31)36-24(20)21)35-19-11-9-17(10-12-19)27(2,3)4/h9-14,18,33H,5-8,15-16H2,1-4H3/p+1/t18-/m0/s1