甲苄索铵
TL;DR: 甲苄索铵 (CAS 72013-76-4) is a chemical compound with molecular formula C28H44NO2+ and molecular weight 426.34 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
甲苄索铵
benzyl-dimethyl-[2-[2-[2-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium
Also Known As: Methylbenzethonium, Methylbenzethonium ion, Methylbenzethonium cation, Spectrum2_001544, Spectrum3_001178
| Molecular Formula | C28H44NO2+ |
|---|---|
| Molecular Weight | 426.34 g/mol |
| LogP | 7.1 |
| Topological Polar Surface Area | 18.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 12 |
| Exact Mass | 426.33722 |
| Heavy Atoms | 31 |
| Complexity | 502.0 |
Chemical Identifiers
| CAS Number | 72013-76-4 |
|---|---|
| SMILES | CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2 |
| InChIKey | UQOOPIMXBSPVJI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
甲苄索铵 (CAS 72013-76-4), with molecular formula C28H44NO2+ and molecular weight 426.34 g/mol. IUPAC: benzyl-dimethyl-[2-[2-[2-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium.
Chemical Property Profile of 甲苄索铵
Property Insights of 甲苄索铵
The XLogP value of 7.1 indicates that Methylbenzethonium is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 18.5 Ų, 甲苄索铵 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methylbenzethonium has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Methylbenzethonium?
The CAS number of Methylbenzethonium is 72013-76-4.
What is the molecular formula of Methylbenzethonium?
The molecular formula of Methylbenzethonium is C28H44NO2+.
What is the molecular weight of Methylbenzethonium?
The molecular weight of Methylbenzethonium is 426.34 g/mol.
Where can I buy Methylbenzethonium?
You can request a quote for Methylbenzethonium directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methylbenzethonium?
Yes, KEHONG BIO provides custom synthesis services for Methylbenzethonium and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.