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

• ChemBase ID: 254903
• Molecular Formular: C9H14IN3O2
• Molecular Mass: 323.13083
• Monoisotopic Mass: 323.0130747
• SMILES: n1(C(=O)N2CCOCC2)c[n+](cc1)C.[I-]
• Canonical SMILES: C[n+]1ccn(c1)C(=O)N1CCOCC1.[I-]
• InChI: InChI=1S/C9H14N3O2.HI/c1-10-2-3-12(8-10)9(13)11-4-6-14-7-5-11;/h2-3,8H,4-7H2,1H3;1H/q+1;/p-1
• InChIKey: VYQYJJLRFOBIIF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(morpholine-4-carbonyl)-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 1-methyl-3-(morpholine-4-carbonyl)imidazol-1-ium iodide
• Synonyms: 3-methyl-1-(morpholin-4-ylcarbonyl)-1H-imidazol-3-ium iodide

Database IDs

• MDL Number: MFCD10686674
• PubChem SID: 164310813
• PubChem CID: 11220989

CALCULATED PROPERTIES

• Acid pKa: 17.914072
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -4.4784374
• LogD (pH = 7.4): -4.4784374
• Log P: -4.4784374
• Molar Refractivity: 50.7709 cm^3
• Polarizability: 19.562855 Å^3
• Polar Surface Area: 38.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -5.342

Product Information

• Purity: 95%