3-methyl-1-(pyrrolidine-1-carbonyl)-1H-imidazol-3-ium iodide

• ChemBase ID: 256409
• Molecular Formular: C9H14IN3O
• Molecular Mass: 307.13143
• Monoisotopic Mass: 307.01816008
• SMILES: n1(C(=O)N2CCCC2)c[n+](cc1)C.[I-]
• Canonical SMILES: C[n+]1ccn(c1)C(=O)N1CCCC1.[I-]
• InChI: InChI=1S/C9H14N3O.HI/c1-10-6-7-12(8-10)9(13)11-4-2-3-5-11;/h6-8H,2-5H2,1H3;1H/q+1;/p-1
• InChIKey: FNYAIQDLIIMWCJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(pyrrolidine-1-carbonyl)-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 1-methyl-3-(pyrrolidine-1-carbonyl)imidazol-1-ium iodide
• Synonyms: 3-methyl-1-(pyrrolidin-1-ylcarbonyl)-1H-imidazol-3-ium iodide

Database IDs

• MDL Number: MFCD10686885
• PubChem SID: 164312319
• PubChem CID: 42956621

CALCULATED PROPERTIES

• Log P: -3.8541393
• Molar Refractivity: 49.2374 cm^3
• Polarizability: 18.833956 Å^3
• Polar Surface Area: 29.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 17.914093
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.8541393
• LogD (pH = 7.4): -3.8541393

PROPERTIES

Physical Property

• Hydrophobicity(logP): -4.567

Product Information

• Purity: 95%