8-(azepan-1-ium-1-ylmethyl)-3-(2-bromanylphenoxy)-4-oxidanylidene-2-(trifluoromethyl)chromen-7-olate

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(2-bromanylphenoxy)-4-oxidanylidene-2-(trifluoromethyl)chromen-7-olate Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-olate CAS Name: 8-(1-azepan-1-iumylmethyl)-3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)-1-benzopyran-7-olate IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-olate Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-3-(2-bromophenoxy)-4-keto-2-(trifluoromethyl)chromen-7-olate Formula: C23H21BrF3NO4 MolecularWeight: 512.31635

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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