3-Methylbenzethonium chloride
TL;DR: 3-Methylbenzethonium chloride (CAS 15716-02-6) is a chemical compound with molecular formula C28H44ClNO2 and molecular weight 461.30606 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
benzyl-dimethyl-[2-[2-[3-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium chloride
Also Known As: 3-Methylbenzethonium chloride, Methylbenzethonium chloride, DSSTox_CID_15708, DSSTox_RID_79266, DSSTox_GSID_35708
Application Areas
Top 5 of 6 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C28H44ClNO2 |
| Molecular Weight | 461.30606 g/mol |
| XLogP | 3.38 |
| Topological Polar Surface Area (TPSA) | 18.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 12 |
| Exact Mass | 461.30606 Da |
| Heavy Atoms | 32 |
| Complexity | 502.0 |
| SMILES | CC1=C(C=CC(=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2)C(C)(C)CC(C)(C)C.[Cl-] |
| InChIKey | WYWSKWZUWZLELX-UHFFFAOYSA-M |
Chemical Property Profile of 3-Methylbenzethonium chloride
Property Insights of 3-Methylbenzethonium chloride
The XLogP value of 3.38 indicates that 3-Methylbenzethonium chloride is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 18.5 Ų, 3-Methylbenzethonium chloride exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methylbenzethonium chloride 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
What is the CAS number of 3-Methylbenzethonium chloride?
The CAS number of 3-Methylbenzethonium chloride is 15716-02-6.
What is the molecular formula of 3-Methylbenzethonium chloride?
The molecular formula of 3-Methylbenzethonium chloride is C28H44ClNO2.
What is the molecular weight of 3-Methylbenzethonium chloride?
The molecular weight of 3-Methylbenzethonium chloride is 461.30606 g/mol.
Where can I buy 3-Methylbenzethonium chloride?
You can request a quote for 3-Methylbenzethonium chloride directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-Methylbenzethonium chloride?
Yes, CoreyChem provides custom synthesis services for 3-Methylbenzethonium chloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.