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

• ChemBase ID: 281005
• Molecular Formular: C12H20IN3O
• Molecular Mass: 349.21117
• Monoisotopic Mass: 349.06511028
• SMILES: n1(C(=O)N2CCCCCCC2)c[n+](cc1)C.[I-]
• Canonical SMILES: C[n+]1ccn(c1)C(=O)N1CCCCCCC1.[I-]
• InChI: InChI=1S/C12H20N3O.HI/c1-13-9-10-15(11-13)12(16)14-7-5-3-2-4-6-8-14;/h9-11H,2-8H2,1H3;1H/q+1;/p-1
• InChIKey: VHGFXWARHUXDHT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocane-1-carbonyl)-3-methyl-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 3-(azocane-1-carbonyl)-1-methylimidazol-1-ium iodide
• Synonyms: 1-(azocan-1-ylcarbonyl)-3-methyl-1H-imidazol-3-ium iodide

Database IDs

• MDL Number: MFCD11099747
• PubChem SID: 180666536
• PubChem CID: 43145430

CALCULATED PROPERTIES

• Acid pKa: 17.914093
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.5204334
• LogD (pH = 7.4): -2.5204334
• Log P: -2.5204334
• Molar Refractivity: 63.0404 cm^3
• Polarizability: 24.344515 Å^3
• Polar Surface Area: 29.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.88

Product Information

• Purity: 95%