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

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(4-tert-butylphenoxy)-7-oxidanyl-2-(trifluoromethyl)chromen-4-one Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-3-(4-tert-butylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one CAS Name: 8-(1-azepan-1-iumylmethyl)-3-(4-tert-butylphenoxy)-7-hydroxy-2-(trifluoromethyl)-1-benzopyran-4-one IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-3-(4-tert-butylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-3-(4-tert-butylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromone Formula: C27H31F3NO4+ MolecularWeight: 490.53455

Click to see the large picture

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/p+1