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

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(4-tert-butylphenoxy)-4-oxidanylidene-2-(trifluoromethyl)chromen-7-olate Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-olate CAS Name: 8-(1-azepan-1-iumylmethyl)-3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)-1-benzopyran-7-olate IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-olate Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-3-(4-tert-butylphenoxy)-4-keto-2-(trifluoromethyl)chromen-7-olate Formula: C27H30F3NO4 MolecularWeight: 489.52661

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H30F3NO4/c1-26(2,3)17-8-10-18(11-9-17)34-24-22(33)19-12-13-21(32)20(16-31-14-6-4-5-7-15-31)23(19)35-25(24)27(28,29)30/h8-13,32H,4-7,14-16H2,1-3H3