8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-6-hexyl-4-oxidanylidene-2-(trifluoromethyl)chromen-7-olate

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-6-hexyl-4-oxidanylidene-2-(trifluoromethyl)chromen-7-olate Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-6-hexyl-4-oxo-2-(trifluoromethyl)chromen-7-olate CAS Name: 8-(1-azepan-1-iumylmethyl)-3-(3,5-dimethylphenoxy)-6-hexyl-4-oxo-2-(trifluoromethyl)-1-benzopyran-7-olate IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-6-hexyl-4-oxo-2-(trifluoromethyl)chromen-7-olate Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-6-hexyl-4-keto-2-(trifluoromethyl)chromen-7-olate Formula: C31H38F3NO4 MolecularWeight: 545.63293

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)C(F)(F)F)OC3=CC(=CC(=C3)C)C)C[NH+]4CCCCCC4)[O-]

Isomeric SMILES

CCCCCCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)C(F)(F)F)OC3=CC(=CC(=C3)C)C)C[NH+]4CCCCCC4)[O-]

InChI

InChI=1S/C31H38F3NO4/c1-4-5-6-9-12-22-18-24-27(37)29(38-23-16-20(2)15-21(3)17-23)30(31(32,33)34)39-28(24)25(26(22)36)19-35-13-10-7-8-11-14-35/h15-18,36H,4-14,19H2,1-3H3