Trimethisoquin
TL;DR: Trimethisoquin (CAS 80812-44-8) is a chemical compound with molecular formula C18H27ClN2O and molecular weight 322.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(3-butylisoquinolin-1-yl)oxyethyl-trimethylazanium chloride
Also Known As: Trimethisoquin, 2-(3-butylisoquinolin-1-yl)oxyethyl-trimethylazanium;chloride, 2-[(3-butylisoquinolin-1-yl)oxy]-n,n,n-trimethylethanaminium chloride, 2-(3-butylisoquinolin-1-yl)oxyethyl-trimethylazanium chloride, Ethanaminium, 2-((3-butyl-1-isoquinolinyl)oxy)-N,N,N-trimethyl-, chloride
| Molecular Formula | C18H27ClN2O |
|---|---|
| Molecular Weight | 322.18 g/mol |
| LogP | 0.6664 |
| Topological Polar Surface Area | 22.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 322.18118 |
| Heavy Atoms | 22 |
| Complexity | 300.0 |
Chemical Identifiers
| CAS Number | 80812-44-8 |
|---|---|
| SMILES | CCCCC1=CC2=CC=CC=C2C(=N1)OCC[N+](C)(C)C.[Cl-] |
| InChIKey | RUFUSRRSIOMUKS-UHFFFAOYSA-M |
Product Overview
Trimethisoquin (CAS 80812-44-8), with molecular formula C18H27ClN2O and molecular weight 322.18 g/mol. IUPAC: 2-(3-butylisoquinolin-1-yl)oxyethyl-trimethylazanium chloride.
Chemical Property Profile of Trimethisoquin
Property Insights of Trimethisoquin
The XLogP value of 0.6664 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Trimethisoquin. With a topological polar surface area (TPSA) of 22.1 Ų, Trimethisoquin exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Trimethisoquin has 0 hydrogen bond donor(s) and 3 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 Trimethisoquin?
The CAS number of Trimethisoquin is 80812-44-8.
What is the molecular formula of Trimethisoquin?
The molecular formula of Trimethisoquin is C18H27ClN2O.
What is the molecular weight of Trimethisoquin?
The molecular weight of Trimethisoquin is 322.18 g/mol.
Where can I buy Trimethisoquin?
You can request a quote for Trimethisoquin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Trimethisoquin?
Yes, KEHONG BIO provides custom synthesis services for Trimethisoquin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.