trimethyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)azanium iodide

• ChemBase ID: 282716
• Molecular Formular: C12H18IN3
• Molecular Mass: 331.19589
• Monoisotopic Mass: 331.05454559
• SMILES: c1(n2c(nc1C)cccc2)C[N+](C)(C)C.[I-]
• Canonical SMILES: Cc1nc2n(c1C[N+](C)(C)C)cccc2.[I-]
• InChI: InChI=1S/C12H18N3.HI/c1-10-11(9-15(2,3)4)14-8-6-5-7-12(14)13-10;/h5-8H,9H2,1-4H3;1H/q+1;/p-1
• InChIKey: XEBMPFFTRFVLGD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)azanium iodide
• IUPAC Traditional name: trimethyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)azanium iodide
• Synonyms: trimethyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)azanium iodide

Database IDs

• MDL Number: MFCD20441651
• PubChem SID: 180668247
• PubChem CID: 54595480

CALCULATED PROPERTIES

• Acid pKa: 19.025537
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.7754824
• LogD (pH = 7.4): -3.4174619
• Log P: -3.4100192
• Molar Refractivity: 74.8617 cm^3
• Polarizability: 23.8799 Å^3
• Polar Surface Area: 17.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -2.955

Product Information

• Purity: 95%