3-methyl-1-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-imidazol-3-ium iodide

• ChemBase ID: 279386
• Molecular Formular: C12H14IN3OS
• Molecular Mass: 375.22853
• Monoisotopic Mass: 374.99023108
• SMILES: n1(C(=O)N2Cc3c(scc3)CC2)c[n+](cc1)C.[I-]
• Canonical SMILES: C[n+]1ccn(c1)C(=O)N1CCc2c(C1)ccs2.[I-]
• InChI: InChI=1S/C12H14N3OS.HI/c1-13-5-6-15(9-13)12(16)14-4-2-11-10(8-14)3-7-17-11;/h3,5-7,9H,2,4,8H2,1H3;1H/q+1;/p-1
• InChIKey: NAAHVTTXTOHDSU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 1-methyl-3-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}imidazol-1-ium iodide
• Synonyms: 3-methyl-1-({4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}carbonyl)-1H-imidazol-3-ium iodide

Database IDs

• MDL Number: MFCD11099754
• PubChem SID: 164335296
• PubChem CID: 43327963

CALCULATED PROPERTIES

• Acid pKa: 17.914
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.5826938
• LogD (pH = 7.4): -2.5826938
• Log P: -2.5826938
• Molar Refractivity: 66.6189 cm^3
• Polarizability: 25.24574 Å^3
• Polar Surface Area: 29.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): -2.008

Product Information

• Purity: 95%