1-(2,6-dimethylmorpholine-4-carbonyl)-3-methyl-1H-imidazol-3-ium iodide

• ChemBase ID: 281002
• Molecular Formular: C11H18IN3O2
• Molecular Mass: 351.18399
• Monoisotopic Mass: 351.04437483
• SMILES: n1(C(=O)N2CC(OC(C2)C)C)c[n+](cc1)C.[I-]
• Canonical SMILES: CC1OC(C)CN(C1)C(=O)n1cc[n+](c1)C.[I-]
• InChI: InChI=1S/C11H18N3O2.HI/c1-9-6-14(7-10(2)16-9)11(15)13-5-4-12(3)8-13;/h4-5,8-10H,6-7H2,1-3H3;1H/q+1;/p-1
• InChIKey: LRUDQLKDUVNBCQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylmorpholine-4-carbonyl)-3-methyl-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 3-(2,6-dimethylmorpholine-4-carbonyl)-1-methylimidazol-1-ium iodide
• Synonyms: 1-[(2,6-dimethylmorpholin-4-yl)carbonyl]-3-methyl-1H-imidazol-3-ium iodide

Database IDs

• MDL Number: MFCD11099744
• PubChem SID: 180666533
• PubChem CID: 21925205

CALCULATED PROPERTIES

• Acid pKa: 17.914068
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.6452873
• LogD (pH = 7.4): -3.6452873
• Log P: -3.6452873
• Molar Refractivity: 59.6085 cm^3
• Polarizability: 23.223793 Å^3
• Polar Surface Area: 38.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.294

Product Information

• Purity: 95%