3,5-diacetyl-1,2,6-trimethylpyridin-1-ium perchlorate

• ChemBase ID: 121920
• Molecular Formular: C12H16ClNO6
• Molecular Mass: 305.71154
• Monoisotopic Mass: 305.06661492
• SMILES: [n+]1(c(c(cc(c1C)C(=O)C)C(=O)C)C)C.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CC(=O)c1cc(C(=O)C)c([n+](c1C)C)C
• InChI: InChI=1S/C12H16NO2.ClHO4/c1-7-11(9(3)14)6-12(10(4)15)8(2)13(7)5;2-1(3,4)5/h6H,1-5H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: NCWOVURLFISRQV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diacetyl-1,2,6-trimethylpyridin-1-ium perchlorate
• IUPAC Traditional name: 3,5-diacetyl-1,2,6-trimethylpyridin-1-ium perchlorate
• Synonyms: 3,5-diacetyl-1,2,6-trimethylpyridin-1-ium perchlorate

Database IDs

• PubChem SID: 162216273
• PubChem CID: 14595814

CALCULATED PROPERTIES

• Acid pKa: 14.891704
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -4.741458
• LogD (pH = 7.4): -4.741458
• Log P: -4.741458
• Molar Refractivity: 60.5441 cm^3
• Polarizability: 22.449621 Å^3
• Polar Surface Area: 38.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: ClO4-