2-[3-(azepan-1-ium-1-ylmethyl)phenyl]-5-methyl-6-(trifluoromethyl)pyrimidin-4-olate

Systemtic Name: 2-[3-(azepan-1-ium-1-ylmethyl)phenyl]-5-methyl-6-(trifluoromethyl)pyrimidin-4-olate Openeye Name: 2-[3-(azepan-1-ium-1-ylmethyl)phenyl]-5-methyl-6-(trifluoromethyl)pyrimidin-4-olate CAS Name: 2-[3-(1-azepan-1-iumylmethyl)phenyl]-5-methyl-6-(trifluoromethyl)-4-pyrimidinolate IUPAC Name: 2-[3-(azepan-1-ium-1-ylmethyl)phenyl]-5-methyl-6-(trifluoromethyl)pyrimidin-4-olate Traditional Name: 2-[3-(azepan-1-ium-1-ylmethyl)phenyl]-5-methyl-6-(trifluoromethyl)pyrimidin-4-olate Formula: C19H22F3N3O MolecularWeight: 365.39269

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N=C(N=C1[O-])C2=CC(=CC=C2)C[NH+]3CCCCCC3)C(F)(F)F

Isomeric SMILES

CC1=C(N=C(N=C1[O-])C2=CC(=CC=C2)C[NH+]3CCCCCC3)C(F)(F)F

InChI

InChI=1S/C19H22F3N3O/c1-13-16(19(20,21)22)23-17(24-18(13)26)15-8-6-7-14(11-15)12-25-9-4-2-3-5-10-25/h6-8,11H,2-5,9-10,12H2,1H3,(H,23,24,26)