Thonzonium bromide

• CAS: 553-08-2
• Catalog Number: ACM553082-1
• Category: Inhibitors
• Molecular Weight: 591.7
• Molecular Formula: C32H55N4OBr
• Description: Thonzonium bromide is an antibacterial agent that is structurally similar to Farnesol (HY-Y0248A). Thonzonium bromide is also a monocationic surface-active agent, which inhibits RANKL-induced osteoclast formation and bone resorption in vitro and prevents LPS-induced bone loss in vivo. Thonzonium bromide inhibits proton transport in a dose-dependent manner (EC50=69 μM).
• Synonyms: N-Hexadecyl-N-(2-(N-4-methoxybenzylpyrimidin-2-ylamino)ethyl)dimethylammonium bromide
• IUPAC Name: Hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-ylamino]ethyl]-dimethylazanium;bromide
• Canonical SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CC=N2.[Br-]
• InChI: InChI=1S/C32H55N4O.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30;/h19-25H,5-18,26-29H2,1-4H3;1H/q+1;/p-1
• InChI Key: WBWDWFZTSDZAIG-UHFFFAOYSA-M
• Melting Point: 91-92 °C
• Appearance: White to off-white solid
• Storage: Inert atmosphere,Room Temperature
• Complexity: 515
• EC Number: 209-032-1
• Exact Mass: 590.35592
• Formal Charge: 0
• Heavy Atom Count: 38
• Hydrogen Bond Acceptor Count: 5
• Hydrogen Bond Donor Count: 0
• Isomeric SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CC=N2.[Br-]
• MDL Number: MFCD00133855
• Monoisotopic Mass: 590.35592
• pKa: 2.64 (Predicted)
• Rotatable Bond Count: 22
• Shipping: Can be shipped at room temperature, where not in use may vary.
• Storage Conditions: Room temperature
• Topological Polar Surface Area: 38.2 Ų