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

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,4-dimethoxyphenyl)-7-oxidanyl-2-(trifluoromethyl)chromen-4-one Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,4-dimethoxyphenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one CAS Name: 8-(1-azepan-1-iumylmethyl)-3-(3,4-dimethoxyphenyl)-7-hydroxy-2-(trifluoromethyl)-1-benzopyran-4-one IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,4-dimethoxyphenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,4-dimethoxyphenyl)-7-hydroxy-2-(trifluoromethyl)chromone Formula: C25H27F3NO5+ MolecularWeight: 478.48079

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H26F3NO5/c1-32-19-10-7-15(13-20(19)33-2)21-22(31)16-8-9-18(30)17(14-29-11-5-3-4-6-12-29)23(16)34-24(21)25(26,27)28/h7-10,13,30H,3-6,11-12,14H2,1-2H3/p+1