1-Benzyl-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane chloride
TL;DR: 1-Benzyl-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane chloride (CAS 5400-93-1) is a chemical compound with molecular formula C13H19N4+ and molecular weight 231.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane
Also Known As: NCIStruc1_000118, NCIStruc2_000314, EINECS 226-445-2, Benzyl-hexamethylentetraminium,Chlorid, NCI60_000098
| Molecular Formula | C13H19N4+ |
|---|---|
| Molecular Weight | 231.16 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 9.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 231.16096 |
| Heavy Atoms | 17 |
| Complexity | 257.0 |
Chemical Identifiers
| CAS Number | 5400-93-1 |
|---|---|
| SMILES | C1N2CN3CN1C[N+](C2)(C3)CC4=CC=CC=C4 |
| InChIKey | ZEBQXLTZNFGHKI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Benzyl-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane chloride (CAS 5400-93-1), with molecular formula C13H19N4+ and molecular weight 231.16 g/mol. IUPAC: 1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane.
Chemical Property Profile of 1-Benzyl-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane chloride
Property Insights of 1-Benzyl-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane chloride
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Benzyl-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane chloride. With a topological polar surface area (TPSA) of 9.7 Ų, 1-Benzyl-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane chloride exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Benzyl-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane 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
Frequently Asked Questions
What is the CAS number of 1-Benzyl-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane chloride?
The CAS number of 1-Benzyl-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane chloride is 5400-93-1.
What is the molecular formula of 1-Benzyl-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane chloride?
The molecular formula of 1-Benzyl-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane chloride is C13H19N4+.
What is the molecular weight of 1-Benzyl-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane chloride?
The molecular weight of 1-Benzyl-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane chloride is 231.16 g/mol.
Where can I buy 1-Benzyl-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane chloride?
You can request a quote for 1-Benzyl-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane chloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Benzyl-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane chloride?
Yes, KEHONG BIO provides custom synthesis services for 1-Benzyl-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane chloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.