8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-6-hexyl-7-oxidanyl-2-(trifluoromethyl)chromen-4-one

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-6-hexyl-7-oxidanyl-2-(trifluoromethyl)chromen-4-one Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-6-hexyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one CAS Name: 8-(1-azepan-1-iumylmethyl)-3-(3,5-dimethylphenoxy)-6-hexyl-7-hydroxy-2-(trifluoromethyl)-1-benzopyran-4-one IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-6-hexyl-7-hydroxy-2-(trifluoromethyl)chromen-4-one Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-6-hexyl-7-hydroxy-2-(trifluoromethyl)chromone Formula: C31H39F3NO4+ MolecularWeight: 546.64087

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)C(F)(F)F)OC3=CC(=CC(=C3)C)C)C[NH+]4CCCCCC4)O

Isomeric SMILES

CCCCCCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)C(F)(F)F)OC3=CC(=CC(=C3)C)C)C[NH+]4CCCCCC4)O

InChI

InChI=1S/C31H38F3NO4/c1-4-5-6-9-12-22-18-24-27(37)29(38-23-16-20(2)15-21(3)17-23)30(31(32,33)34)39-28(24)25(26(22)36)19-35-13-10-7-8-11-14-35/h15-18,36H,4-14,19H2,1-3H3/p+1