4-oxidanylidene-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-olate

Systemtic Name: 4-oxidanylidene-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-olate Openeye Name: 4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-olate CAS Name: 4-oxo-8-(1-piperidin-1-iumylmethyl)-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)-1-benzopyran-7-olate IUPAC Name: 4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-olate Traditional Name: 4-keto-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-olate Formula: C25H26F3NO4 MolecularWeight: 461.47345

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCCC4)[O-])C(F)(F)F)C)C

Isomeric SMILES

CC1=CC(=C(C(=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCCC4)[O-])C(F)(F)F)C)C

InChI

InChI=1S/C25H26F3NO4/c1-14-11-15(2)16(3)20(12-14)32-23-21(31)17-7-8-19(30)18(13-29-9-5-4-6-10-29)22(17)33-24(23)25(26,27)28/h7-8,11-12,30H,4-6,9-10,13H2,1-3H3