8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-4-oxidanylidene-2-(trifluoromethyl)chromen-7-olate

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-4-oxidanylidene-2-(trifluoromethyl)chromen-7-olate Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-olate CAS Name: 8-(1-azepan-1-iumylmethyl)-3-(3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)-1-benzopyran-7-olate IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-olate Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-4-keto-2-(trifluoromethyl)chromen-7-olate Formula: C25H26F3NO4 MolecularWeight: 461.47345

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCCCC4)[O-])C(F)(F)F)C

Isomeric SMILES

CC1=CC(=CC(=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCCCC4)[O-])C(F)(F)F)C

InChI

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