Heteronium
TL;DR: Heteronium (CAS 21379-80-6) is a chemical compound with molecular formula C18H22NO3S+ and molecular weight 332.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
Also Known As: Heteronium, Heteronium ion, Heteronium cation, Pyrrolidinium, 3-((hydroxyphenyl-2-thienylacetyl)oxy)-1,1-dimethyl-, Pyrrolidinium, 3-((2-hydroxy-2-phenyl-2-(2-thienyl)acetyl)oxy)-1,1-dimethyl-
| Molecular Formula | C18H22NO3S+ |
|---|---|
| Molecular Weight | 332.13 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 74.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 332.13205 |
| Heavy Atoms | 23 |
| Complexity | 436.0 |
Chemical Identifiers
| CAS Number | 21379-80-6 |
|---|---|
| SMILES | C[N+]1(CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CS3)O)C |
| InChIKey | IGWCFPFGZULDHY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Heteronium (CAS 21379-80-6), with molecular formula C18H22NO3S+ and molecular weight 332.13 g/mol. IUPAC: (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate.
Chemical Property Profile of Heteronium
Property Insights of Heteronium
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Heteronium. The TPSA of 74.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Heteronium. Following Lipinski's Rule of Five, Heteronium has 1 hydrogen bond donor(s) and 4 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 Heteronium?
The CAS number of Heteronium is 21379-80-6.
What is the molecular formula of Heteronium?
The molecular formula of Heteronium is C18H22NO3S+.
What is the molecular weight of Heteronium?
The molecular weight of Heteronium is 332.13 g/mol.
Where can I buy Heteronium?
You can request a quote for Heteronium directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Heteronium?
Yes, KEHONG BIO provides custom synthesis services for Heteronium and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.