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

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(4-ethylphenoxy)-7-oxidanyl-2-(trifluoromethyl)chromen-4-one Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one CAS Name: 8-(1-azepan-1-iumylmethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)-1-benzopyran-4-one IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromone Formula: C25H27F3NO4+ MolecularWeight: 462.48139

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCCCC4)O)C(F)(F)F

Isomeric SMILES

CCC1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCCCC4)O)C(F)(F)F

InChI

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