2-[3-[(5-oxidanylidene-1,4-diazepan-1-ium-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyrimidin-4-olate

Systemtic Name: 2-[3-[(5-oxidanylidene-1,4-diazepan-1-ium-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyrimidin-4-olate Openeye Name: 2-[3-[(5-oxo-1,4-diazepan-1-ium-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyrimidin-4-olate CAS Name: 2-[3-[(5-oxo-1,4-diazepan-1-ium-1-yl)methyl]phenyl]-6-(trifluoromethyl)-4-pyrimidinolate IUPAC Name: 2-[3-[(5-oxo-1,4-diazepan-1-ium-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyrimidin-4-olate Traditional Name: 2-[3-[(5-keto-1,4-diazepan-1-ium-1-yl)methyl]phenyl]-6-(trifluoromethyl)pyrimidin-4-olate Formula: C17H17F3N4O2 MolecularWeight: 366.33769

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCNC1=O)CC2=CC=CC(=C2)C3=NC(=CC(=N3)[O-])C(F)(F)F

Isomeric SMILES

C1C[NH+](CCNC1=O)CC2=CC=CC(=C2)C3=NC(=CC(=N3)[O-])C(F)(F)F

InChI

InChI=1S/C17H17F3N4O2/c18-17(19,20)13-9-15(26)23-16(22-13)12-3-1-2-11(8-12)10-24-6-4-14(25)21-5-7-24/h1-3,8-9H,4-7,10H2,(H,21,25)(H,22,23,26)