1-[(2-methoxy-2-oxoethyl)(methyl)carbamoyl]-3-methyl-1H-imidazol-3-ium iodide

• ChemBase ID: 280997
• Molecular Formular: C9H14IN3O3
• Molecular Mass: 339.13023
• Monoisotopic Mass: 339.00798932
• SMILES: n1(C(=O)N(CC(=O)OC)C)c[n+](cc1)C.[I-]
• Canonical SMILES: COC(=O)CN(C(=O)n1cc[n+](c1)C)C.[I-]
• InChI: InChI=1S/C9H14N3O3.HI/c1-10-4-5-12(7-10)9(14)11(2)6-8(13)15-3;/h4-5,7H,6H2,1-3H3;1H/q+1;/p-1
• InChIKey: UXVOBCVNFAGLGM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxy-2-oxoethyl)(methyl)carbamoyl]-3-methyl-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 3-[(2-methoxy-2-oxoethyl)(methyl)carbamoyl]-1-methylimidazol-1-ium iodide
• Synonyms: 1-{[(2-methoxy-2-oxoethyl)(methyl)amino]carbonyl}-3-methyl-1H-imidazol-3-ium iodide

Database IDs

• MDL Number: MFCD11099739
• PubChem SID: 180666528
• PubChem CID: 43145412

CALCULATED PROPERTIES

• Acid pKa: 17.914059
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -4.6360593
• LogD (pH = 7.4): -4.6360593
• Log P: -4.6360593
• Molar Refractivity: 52.5501 cm^3
• Polarizability: 20.408226 Å^3
• Polar Surface Area: 55.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -4.072

Product Information

• Purity: 95%