CAS
97465-71-9 Purity
98%
97465-71-9 Purity
98%
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Thonzonium bromide
CAS
553-08-2
Catalog Number
ACM553082-1
Category
Inhibitors
Molecular Weight
591.7
Molecular Formula
C32H55N4OBr
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Specification
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
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