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

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(2-bromanylphenoxy)-7-oxidanyl-2-(trifluoromethyl)chromen-4-one Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-3-(2-bromophenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one CAS Name: 8-(1-azepan-1-iumylmethyl)-3-(2-bromophenoxy)-7-hydroxy-2-(trifluoromethyl)-1-benzopyran-4-one IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-3-(2-bromophenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-3-(2-bromophenoxy)-7-hydroxy-2-(trifluoromethyl)chromone Formula: C23H22BrF3NO4+ MolecularWeight: 513.32429

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC2=C(C=CC3=C2OC(=C(C3=O)OC4=CC=CC=C4Br)C(F)(F)F)O

Isomeric SMILES

C1CCC[NH+](CC1)CC2=C(C=CC3=C2OC(=C(C3=O)OC4=CC=CC=C4Br)C(F)(F)F)O

InChI

InChI=1S/C23H21BrF3NO4/c24-16-7-3-4-8-18(16)31-21-19(30)14-9-10-17(29)15(13-28-11-5-1-2-6-12-28)20(14)32-22(21)23(25,26)27/h3-4,7-10,29H,1-2,5-6,11-13H2/p+1