RefChem:77058
TL;DR: RefChem:77058 (CAS 3901-30-2) is a chemical compound with molecular formula C21H39NO4S2 and molecular weight 433.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2-hydroxy-3-octylsulfanylpropyl)-trimethylazanium;4-methylbenzenesulfonate
Also Known As: (2-Hydroxy-4-thiadodecyl)trimethylammonium p-toluenesulfonate, 1-Propanaminium, 2-hydroxy-N,N,N-trimethyl-3-(octylthio)-, 4-methylbenzenesulfonate (1:1), 1-Propanaminium, 2-hydroxy-N,N,N-trimethyl-3-(octylthio)-, salt with 4-methylbenzenesulfonic acid (1:1), 2-hydroxy-n,n,n-trimethyl-3-(octylsulfanyl)propan-1-aminium4-methylbenzenesulfonate, (2-hydroxy-3-octylsulfanylpropyl)-trimethylazanium; 4-methylbenzenesulfonate
| Molecular Formula | C21H39NO4S2 |
|---|---|
| Molecular Weight | 433.23 g/mol |
| LogP | 4.05 |
| Topological Polar Surface Area | 111.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 11 |
| Exact Mass | 433.23206 |
| Heavy Atoms | 28 |
| Complexity | 361.0 |
Chemical Identifiers
| CAS Number | 3901-30-2 |
|---|---|
| SMILES | CCCCCCCCSCC(C[N+](C)(C)C)O.CC1=CC=C(C=C1)S(=O)(=O)[O-] |
| InChIKey | CRBKLLKTJPRGAG-UHFFFAOYSA-M |
Product Overview
RefChem:77058 (CAS 3901-30-2), with molecular formula C21H39NO4S2 and molecular weight 433.23 g/mol. IUPAC: (2-hydroxy-3-octylsulfanylpropyl)-trimethylazanium;4-methylbenzenesulfonate.
Chemical Property Profile of RefChem:77058
Property Insights of RefChem:77058
The XLogP value of 4.05 indicates that RefChem:77058 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 111.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:77058. Following Lipinski's Rule of Five, RefChem:77058 has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:77058?
The CAS number of RefChem:77058 is 3901-30-2.
What is the molecular formula of RefChem:77058?
The molecular formula of RefChem:77058 is C21H39NO4S2.
What is the molecular weight of RefChem:77058?
The molecular weight of RefChem:77058 is 433.23 g/mol.
Where can I buy RefChem:77058?
You can request a quote for RefChem:77058 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:77058?
Yes, KEHONG BIO provides custom synthesis services for RefChem:77058 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.