[8-(azepan-1-ium-1-ylmethyl)-3-(3,4-dimethylphenoxy)-4-oxidanylidene-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate

Systemtic Name: [8-(azepan-1-ium-1-ylmethyl)-3-(3,4-dimethylphenoxy)-4-oxidanylidene-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate Openeye Name: [8-(azepan-1-ium-1-ylmethyl)-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate CAS Name: 4-methylbenzoic acid [8-(1-azepan-1-iumylmethyl)-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)-1-benzopyran-7-yl] ester IUPAC Name: [8-(azepan-1-ium-1-ylmethyl)-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate Traditional Name: 4-methylbenzoic acid [8-(azepan-1-ium-1-ylmethyl)-3-(3,4-dimethylphenoxy)-4-keto-2-(trifluoromethyl)chromen-7-yl] ester Formula: C33H33F3NO5+ MolecularWeight: 580.61403

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)OC2=C(C3=C(C=C2)C(=O)C(=C(O3)C(F)(F)F)OC4=CC(=C(C=C4)C)C)C[NH+]5CCCCCC5

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)OC2=C(C3=C(C=C2)C(=O)C(=C(O3)C(F)(F)F)OC4=CC(=C(C=C4)C)C)C[NH+]5CCCCCC5

InChI

InChI=1S/C33H32F3NO5/c1-20-8-11-23(12-9-20)32(39)41-27-15-14-25-28(38)30(40-24-13-10-21(2)22(3)18-24)31(33(34,35)36)42-29(25)26(27)19-37-16-6-4-5-7-17-37/h8-15,18H,4-7,16-17,19H2,1-3H3/p+1