3-methyl-1-(2-methylmorpholine-4-carbonyl)-1H-imidazol-3-ium iodide

• ChemBase ID: 281008
• Molecular Formular: C10H16IN3O2
• Molecular Mass: 337.15741
• Monoisotopic Mass: 337.02872477
• SMILES: n1(C(=O)N2CC(OCC2)C)c[n+](cc1)C.[I-]
• Canonical SMILES: CC1OCCN(C1)C(=O)n1cc[n+](c1)C.[I-]
• InChI: InChI=1S/C10H16N3O2.HI/c1-9-7-12(5-6-15-9)10(14)13-4-3-11(2)8-13;/h3-4,8-9H,5-7H2,1-2H3;1H/q+1;/p-1
• InChIKey: FINFZSFASGZRCZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(2-methylmorpholine-4-carbonyl)-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 1-methyl-3-(2-methylmorpholine-4-carbonyl)imidazol-1-ium iodide
• Synonyms: 3-methyl-1-[(2-methylmorpholin-4-yl)carbonyl]-1H-imidazol-3-ium iodide

Database IDs

• MDL Number: MFCD11099749
• PubChem SID: 180666539
• PubChem CID: 21925178

CALCULATED PROPERTIES

• Acid pKa: 17.91407
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -4.0618625
• LogD (pH = 7.4): -4.0618625
• Log P: -4.0618625
• Molar Refractivity: 55.1897 cm^3
• Polarizability: 21.39215 Å^3
• Polar Surface Area: 38.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.813

Product Information

• Purity: 95%