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

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(2-methoxyphenyl)-4-oxidanylidene-2-(trifluoromethyl)chromen-7-olate Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-olate CAS Name: 8-(1-azepan-1-iumylmethyl)-3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)-1-benzopyran-7-olate IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-olate Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-4-keto-3-(2-methoxyphenyl)-2-(trifluoromethyl)chromen-7-olate Formula: C24H24F3NO4 MolecularWeight: 447.44687

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1C2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCCCC4)[O-])C(F)(F)F

Isomeric SMILES

COC1=CC=CC=C1C2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCCCC4)[O-])C(F)(F)F

InChI

InChI=1S/C24H24F3NO4/c1-31-19-9-5-4-8-15(19)20-21(30)16-10-11-18(29)17(14-28-12-6-2-3-7-13-28)22(16)32-23(20)24(25,26)27/h4-5,8-11,29H,2-3,6-7,12-14H2,1H3