Tral
TL;DR: Tral (CAS 115-63-9) is a chemical compound with molecular formula C21H36N2O5S and molecular weight 428.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol;methyl sulfate
Also Known As: Hexocyclium metilsulfate, Tral, Hexocyclium methylsulfate, Traline, HEXOCYCLIUM
| Molecular Formula | C21H36N2O5S |
|---|---|
| Molecular Weight | 428.23 g/mol |
| LogP | 1.94 |
| Topological Polar Surface Area | 98.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 428.2345 |
| Heavy Atoms | 29 |
| Complexity | 453.0 |
Chemical Identifiers
| CAS Number | 115-63-9 |
|---|---|
| SMILES | C[N+]1(CCN(CC1)CC(C2CCCCC2)(C3=CC=CC=C3)O)C.COS(=O)(=O)[O-] |
| InChIKey | NSILVESQCSUIAJ-UHFFFAOYSA-M |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Tral (CAS 115-63-9), with molecular formula C21H36N2O5S and molecular weight 428.23 g/mol. IUPAC: 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol;methyl sulfate.
Chemical Property Profile of Tral
Property Insights of Tral
The XLogP value of 1.94 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Tral. The TPSA of 98.3 Ų falls within the moderate polarity range, balancing permeability and solubility for Tral. Following Lipinski's Rule of Five, Tral has 1 hydrogen bond donor(s) and 6 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 Tral?
The CAS number of Tral is 115-63-9.
What is the molecular formula of Tral?
The molecular formula of Tral is C21H36N2O5S.
What is the molecular weight of Tral?
The molecular weight of Tral is 428.23 g/mol.
Where can I buy Tral?
You can request a quote for Tral directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Tral?
Yes, KEHONG BIO provides custom synthesis services for Tral and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.