8-(azepan-1-ium-1-ylmethyl)-3-(4-chloranyl-3,5-dimethyl-phenoxy)-7-oxidanyl-2-(trifluoromethyl)chromen-4-one

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(4-chloranyl-3,5-dimethyl-phenoxy)-7-oxidanyl-2-(trifluoromethyl)chromen-4-one Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-3-(4-chloro-3,5-dimethyl-phenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one CAS Name: 8-(1-azepan-1-iumylmethyl)-3-(4-chloro-3,5-dimethylphenoxy)-7-hydroxy-2-(trifluoromethyl)-1-benzopyran-4-one IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-3-(4-chloro-3,5-dimethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-3-(4-chloro-3,5-dimethyl-phenoxy)-7-hydroxy-2-(trifluoromethyl)chromone Formula: C25H26ClF3NO4+ MolecularWeight: 496.92645

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1Cl)C)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCCCC4)O)C(F)(F)F

Isomeric SMILES

CC1=CC(=CC(=C1Cl)C)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCCCC4)O)C(F)(F)F

InChI

InChI=1S/C25H25ClF3NO4/c1-14-11-16(12-15(2)20(14)26)33-23-21(32)17-7-8-19(31)18(13-30-9-5-3-4-6-10-30)22(17)34-24(23)25(27,28)29/h7-8,11-12,31H,3-6,9-10,13H2,1-2H3/p+1