8-(azepan-1-ium-1-ylmethyl)-3-(4-methylphenoxy)-7-oxidanyl-2-(trifluoromethyl)chromen-4-one

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(4-methylphenoxy)-7-oxidanyl-2-(trifluoromethyl)chromen-4-one Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-7-hydroxy-3-(4-methylphenoxy)-2-(trifluoromethyl)chromen-4-one CAS Name: 8-(1-azepan-1-iumylmethyl)-7-hydroxy-3-(4-methylphenoxy)-2-(trifluoromethyl)-1-benzopyran-4-one IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-7-hydroxy-3-(4-methylphenoxy)-2-(trifluoromethyl)chromen-4-one Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-7-hydroxy-3-(4-methylphenoxy)-2-(trifluoromethyl)chromone Formula: C24H25F3NO4+ MolecularWeight: 448.45481

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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+]4CCCCCC4)O)C(F)(F)F

Isomeric SMILES

CC1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCCCC4)O)C(F)(F)F

InChI

InChI=1S/C24H24F3NO4/c1-15-6-8-16(9-7-15)31-22-20(30)17-10-11-19(29)18(14-28-12-4-2-3-5-13-28)21(17)32-23(22)24(25,26)27/h6-11,29H,2-5,12-14H2,1H3/p+1