3-(2,5-dimethylphenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxidanylidene-2-(trifluoromethyl)chromen-7-olate

Systemtic Name: 3-(2,5-dimethylphenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxidanylidene-2-(trifluoromethyl)chromen-7-olate Openeye Name: 3-(2,5-dimethylphenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate CAS Name: 3-(2,5-dimethylphenoxy)-8-[(4-methyl-1-piperidin-1-iumyl)methyl]-4-oxo-2-(trifluoromethyl)-1-benzopyran-7-olate IUPAC Name: 3-(2,5-dimethylphenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate Traditional Name: 3-(2,5-dimethylphenoxy)-4-keto-8-[(4-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:

CC1CC[NH+](CC1)CC2=C(C=CC3=C2OC(=C(C3=O)OC4=C(C=CC(=C4)C)C)C(F)(F)F)[O-]

Isomeric SMILES

CC1CC[NH+](CC1)CC2=C(C=CC3=C2OC(=C(C3=O)OC4=C(C=CC(=C4)C)C)C(F)(F)F)[O-]

InChI

InChI=1S/C25H26F3NO4/c1-14-8-10-29(11-9-14)13-18-19(30)7-6-17-21(31)23(24(25(26,27)28)33-22(17)18)32-20-12-15(2)4-5-16(20)3/h4-7,12,14,30H,8-11,13H2,1-3H3