1-methyl-4-(4-methyl-2,5-dioxoimidazolidin-4-yl)pyridin-1-ium iodide

• ChemBase ID: 269817
• Molecular Formular: C10H12IN3O2
• Molecular Mass: 333.12565
• Monoisotopic Mass: 332.99742464
• SMILES: N1C(=O)C(NC1=O)(c1cc[n+](cc1)C)C.[I-]
• Canonical SMILES: O=C1NC(=O)NC1(C)c1cc[n+](cc1)C.[I-]
• InChI: InChI=1S/C10H11N3O2.HI/c1-10(8(14)11-9(15)12-10)7-3-5-13(2)6-4-7;/h3-6H,1-2H3,(H-,11,12,14,15);1H
• InChIKey: LHBBIEQWDHIVMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(4-methyl-2,5-dioxoimidazolidin-4-yl)pyridin-1-ium iodide
• IUPAC Traditional name: 1-methyl-4-(4-methyl-2,5-dioxoimidazolidin-4-yl)pyridin-1-ium iodide
• Synonyms: 1-methyl-4-(4-methyl-2,5-dioxoimidazolidin-4-yl)pyridin-1-ium iodide

Database IDs

• MDL Number: MFCD17480358
• PubChem SID: 164325727
• PubChem CID: 54592568

CALCULATED PROPERTIES

• Acid pKa: 9.715314
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.242092
• LogD (pH = 7.4): -4.2441382
• Log P: -4.242066
• Molar Refractivity: 54.1158 cm^3
• Polarizability: 20.533796 Å^3
• Polar Surface Area: 62.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -5.295

Product Information

• Purity: 95%