Thionium
TL;DR: Thionium (CAS 76597-98-3) is a chemical compound with molecular formula C32H66Cl2N2O4S and molecular weight 644.41 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethylsulfanyl]ethyl]-dimethylazanium dichloride
Also Known As: Thionium, Thionium (surfactant), Thionium surfactant, 2,2'-Thiobis(N-(2-decyloxy)-2-oxoethyl)-N,N-dimethylethanaminium dichloride, Dichlorure de bis(N,N-dimethyl-N-carbodecyloxymethyl-N-ethylene-ammonium)-sulfure [French]
| Molecular Formula | C32H66Cl2N2O4S |
|---|---|
| Molecular Weight | 644.41 g/mol |
| LogP | 1.2482 |
| Topological Polar Surface Area | 77.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 30 |
| Exact Mass | 644.41205 |
| Heavy Atoms | 41 |
| Complexity | 549.0 |
Chemical Identifiers
| CAS Number | 76597-98-3 |
|---|---|
| SMILES | CCCCCCCCCCOC(=O)C[N+](C)(C)CCSCC[N+](C)(C)CC(=O)OCCCCCCCCCC.[Cl-].[Cl-] |
| InChIKey | MWDNZMWVENFVHT-UHFFFAOYSA-L |
Product Overview
Thionium (CAS 76597-98-3), with molecular formula C32H66Cl2N2O4S and molecular weight 644.41 g/mol. IUPAC: (2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethylsulfanyl]ethyl]-dimethylazanium dichloride.
Chemical Property Profile of Thionium
Property Insights of Thionium
The XLogP value of 1.2482 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thionium. The TPSA of 77.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Thionium. Following Lipinski's Rule of Five, Thionium has 0 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Thionium?
The CAS number of Thionium is 76597-98-3.
What is the molecular formula of Thionium?
The molecular formula of Thionium is C32H66Cl2N2O4S.
What is the molecular weight of Thionium?
The molecular weight of Thionium is 644.41 g/mol.
Where can I buy Thionium?
You can request a quote for Thionium directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thionium?
Yes, KEHONG BIO provides custom synthesis services for Thionium and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.