Thonzonium bromide

Catalog	DGS553082
CAS	553-08-2
Structure
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
Molecular Weight	591.7
Molecular Formula	C32H55N4OBr
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
Purity	99%+
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