9-chloro-2,4-dimethyl-7-(trifluoromethyl)-1,5$l^{5}-[1$l^{5}]pyrido[1,2-a]pyrimidin-5-ylium perchlorate

• ChemBase ID: 95431
• Molecular Formular: C11H9Cl2F3N2O4
• Molecular Mass: 361.1013696
• Monoisotopic Mass: 359.9891468
• SMILES: [n+]12c(nc(cc1C)C)c(cc(c2)C(F)(F)F)Cl.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.Cc1cc(C)[n+]2c(n1)c(Cl)cc(c2)C(F)(F)F
• InChI: InChI=1S/C11H9ClF3N2.ClHO4/c1-6-3-7(2)17-5-8(11(13,14)15)4-9(12)10(17)16-6;2-1(3,4)5/h3-5H,1-2H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: YRTMXBORWRITQJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-chloro-2,4-dimethyl-7-(trifluoromethyl)-1,5$l^{5}-[1$l^{5}]pyrido[1,2-a]pyrimidin-5-ylium perchlorate
• IUPAC Traditional name: 9-chloro-2,4-dimethyl-7-(trifluoromethyl)-1,5$l^{5}-[1$l^{5}]pyrido[1,2-a]pyrimidin-5-ylium perchlorate ion
• Synonyms: 9-chloro-2,4-dimethyl-7-(trifluoromethyl)pyrido[1,2-a]pyrimidin-5-ium perchlorate

Database IDs

• MDL Number: MFCD00102196
• PubChem SID: 162082080
• PubChem CID: 2779759

CALCULATED PROPERTIES

• Acid pKa: 17.644333
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.37540385
• LogD (pH = 7.4): -0.37540385
• Log P: -0.37540385
• Molar Refractivity: 60.4904 cm^3
• Polarizability: 21.60053 Å^3
• Polar Surface Area: 16.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false