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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCCCC4)[O-])C(F)(F)F

Isomeric SMILES

CCCC1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCCCC4)[O-])C(F)(F)F

InChI

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