7,8-dimethyl-4-[[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one

Systemtic Name: 7,8-dimethyl-4-[[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one Openeye Name: 7,8-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridyl]piperazin-1-ium-1-yl]methyl]chromen-2-one CAS Name: 7,8-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazin-1-iumyl]methyl]-1-benzopyran-2-one IUPAC Name: 7,8-dimethyl-4-[[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one Traditional Name: 7,8-dimethyl-4-[[4-[5-(trifluoromethyl)-2-pyridyl]piperazin-1-ium-1-yl]methyl]coumarin Formula: C22H23F3N3O2+ MolecularWeight: 418.43213

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C=C1)C(=CC(=O)O2)C[NH+]3CCN(CC3)C4=NC=C(C=C4)C(F)(F)F)C

Isomeric SMILES

CC1=C(C2=C(C=C1)C(=CC(=O)O2)C[NH+]3CCN(CC3)C4=NC=C(C=C4)C(F)(F)F)C

InChI

InChI=1S/C22H22F3N3O2/c1-14-3-5-18-16(11-20(29)30-21(18)15(14)2)13-27-7-9-28(10-8-27)19-6-4-17(12-26-19)22(23,24)25/h3-6,11-12H,7-10,13H2,1-2H3/p+1