3,4-dimethyl-2-[(pyridin-4-ylmethyl)amino]-1,3-thiazol-3-ium iodide

• ChemBase ID: 84046
• Molecular Formular: C11H14IN3S
• Molecular Mass: 347.21843
• Monoisotopic Mass: 346.99531646
• SMILES: [n+]1(c(scc1C)NCc1ccncc1)C.[I-]
• Canonical SMILES: C[n+]1c(NCc2ccncc2)scc1C.[I-]
• InChI: InChI=1S/C11H13N3S.HI/c1-9-8-15-11(14(9)2)13-7-10-3-5-12-6-4-10;/h3-6,8H,7H2,1-2H3;1H
• InChIKey: DQNIWYUWVCRLCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-2-[(pyridin-4-ylmethyl)amino]-1,3-thiazol-3-ium iodide
• IUPAC Traditional name: 3,4-dimethyl-2-[(pyridin-4-ylmethyl)amino]-1,3-thiazol-3-ium iodide
• Synonyms: 3,4-dimethyl-2-[(pyridin-4-ylmethyl)amino]-1,3-thiazol-3-ium iodide

Database IDs

• MDL Number: MFCD01935622
• PubChem SID: 162071162
• PubChem CID: 2781364

CALCULATED PROPERTIES

• Acid pKa: 16.604689
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1804945
• LogD (pH = 7.4): -3.072464
• Log P: -3.0708435
• Molar Refractivity: 74.0658 cm^3
• Polarizability: 23.540722 Å^3
• Polar Surface Area: 28.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true