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

Systemtic Name: 8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxidanylidene-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-olate Openeye Name: 8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-olate CAS Name: 8-[(4-methyl-1-piperidin-1-iumyl)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)-1-benzopyran-7-olate IUPAC Name: 8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-olate Traditional Name: 4-keto-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-olate Formula: C26H28F3NO4 MolecularWeight: 475.50003

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCC(CC4)C)[O-])C(F)(F)F

Isomeric SMILES

CCCC1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCC(CC4)C)[O-])C(F)(F)F

InChI

InChI=1S/C26H28F3NO4/c1-3-4-17-5-7-18(8-6-17)33-24-22(32)19-9-10-21(31)20(15-30-13-11-16(2)12-14-30)23(19)34-25(24)26(27,28)29/h5-10,16,31H,3-4,11-15H2,1-2H3