RefChem:95786
TL;DR: RefChem:95786 (CAS 54060-94-5) is a chemical compound with molecular formula C24H28ClN3 and molecular weight 393.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[N-ethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile chloride
Also Known As: 1,3,3-Trimethyl-2-(2-(4-(N-ethyl-N-beta-cyanoethylamino)phenyl)vinyl)indolium chloride, 2-(2-(4-((2-Cyanoethyl)ethylamino)phenyl)vinyl)-1,3,3-trimethyl-3H-indolium chloride, 2-[2-[4-[(2-Cyanoethyl)ethylamino]phenyl]vinyl]-1,3,3-trimethyl-3H-indolium chloride, 3H-Indolium, 2-(2-(4-((2-cyanoethyl)ethylamino)phenyl)ethenyl)-1,3,3-trimethyl-, chloride, 3H-Indolium, 2-(2-(4-((2-cyanoethyl)ethylamino)phenyl)ethenyl)-1,3,3-trimethyl-, chloride (1:1)
| Molecular Formula | C24H28ClN3 |
|---|---|
| Molecular Weight | 393.20 g/mol |
| LogP | 2.15 |
| Topological Polar Surface Area | 30.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 393.19717 |
| Heavy Atoms | 28 |
| Complexity | 613.0 |
Chemical Identifiers
| CAS Number | 54060-94-5 |
|---|---|
| SMILES | CCN(CCC#N)C1=CC=C(C=C1)C=CC2=[N+](C3=CC=CC=C3C2(C)C)C.[Cl-] |
| InChIKey | KRQJHWFEYKEYKT-UHFFFAOYSA-M |
Product Overview
RefChem:95786 (CAS 54060-94-5), with molecular formula C24H28ClN3 and molecular weight 393.20 g/mol. IUPAC: 3-[N-ethyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile chloride.
Chemical Property Profile of RefChem:95786
Property Insights of RefChem:95786
The XLogP value of 2.15 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:95786. With a topological polar surface area (TPSA) of 30.0 Ų, RefChem:95786 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:95786 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 RefChem:95786?
The CAS number of RefChem:95786 is 54060-94-5.
What is the molecular formula of RefChem:95786?
The molecular formula of RefChem:95786 is C24H28ClN3.
What is the molecular weight of RefChem:95786?
The molecular weight of RefChem:95786 is 393.20 g/mol.
Where can I buy RefChem:95786?
You can request a quote for RefChem:95786 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:95786?
Yes, KEHONG BIO provides custom synthesis services for RefChem:95786 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.