8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxidanylidene-2-(trifluoromethyl)chromen-7-olate

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxidanylidene-2-(trifluoromethyl)chromen-7-olate Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-olate CAS Name: 8-(1-azepan-1-iumylmethyl)-3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)-1-benzopyran-7-olate IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-olate Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-4-keto-3-(4-methoxyphenoxy)-2-(trifluoromethyl)chromen-7-olate Formula: C24H24F3NO5 MolecularWeight: 463.44627

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCCCC4)[O-])C(F)(F)F

Isomeric SMILES

COC1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCCCC4)[O-])C(F)(F)F

InChI

InChI=1S/C24H24F3NO5/c1-31-15-6-8-16(9-7-15)32-22-20(30)17-10-11-19(29)18(14-28-12-4-2-3-5-13-28)21(17)33-23(22)24(25,26)27/h6-11,29H,2-5,12-14H2,1H3