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

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-4-oxidanylidene-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-olate Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-olate CAS Name: 8-(1-azepan-1-iumylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)-1-benzopyran-7-olate IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-olate Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-4-keto-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-olate Formula: C26H28F3NO4 MolecularWeight: 475.50003

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H28F3NO4/c1-15-12-16(2)17(3)21(13-15)33-24-22(32)18-8-9-20(31)19(14-30-10-6-4-5-7-11-30)23(18)34-25(24)26(27,28)29/h8-9,12-13,31H,4-7,10-11,14H2,1-3H3