2-(4-ethylphenyl)-1,5$l^{5}-[1$l^{5}]pyrido[1,2-a]pyrimidin-5-ylium perchlorate

• ChemBase ID: 83688
• Molecular Formular: C16H15ClN2O4
• Molecular Mass: 334.7543
• Monoisotopic Mass: 334.07203465
• SMILES: [Cl](=O)(=O)(=O)[O-].[n+]12ccccc1nc(cc2)c1ccc(cc1)CC
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CCc1ccc(cc1)c1cc[n+]2c(n1)cccc2
• InChI: InChI=1S/C16H15N2.ClHO4/c1-2-13-6-8-14(9-7-13)15-10-12-18-11-4-3-5-16(18)17-15;2-1(3,4)5/h3-12H,2H2,1H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: SMBMEWMEIUBDMX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00178655
• PubChem SID: 162070805
• PubChem CID: 2780742

CALCULATED PROPERTIES

• Acid pKa: 19.03601
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3368776
• LogD (pH = 7.4): 1.3368776
• Log P: 1.3368776
• Molar Refractivity: 74.6858 cm^3
• Polarizability: 29.58612 Å^3
• Polar Surface Area: 16.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true