RefChem:95805
TL;DR: RefChem:95805 (CAS 54268-69-8) is a chemical compound with molecular formula C31H36ClN3 and molecular weight 485.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[1-[4-(dimethylamino)phenyl]-4-(1,3,3-trimethylindol-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline chloride
Also Known As: 2-(4,4-Bis(4-(dimethylamino)phenyl)-1,3-butadienyl)-1,3,3-trimethyl-3H-indolium chloride, 2-(4,4-Bis(4-(dimethylamino)phenyl)buta-1,3-dienyl)-1,3,3-trimethyl-3H-indolium chloride, 3H-Indolium, 2-(4,4-bis(4-(dimethylamino)phenyl)-1,3-butadienyl)-1,3,3-trimethyl-, chloride, 3H-Indolium, 2-(4,4-bis(4-(dimethylamino)phenyl)-1,3-butadien-1-yl)-1,3,3-trimethyl-, chloride (1:1), 2-[4,4-bis[4-(Dimethylamino)phenyl]buta-1,3-dienyl]-1,3,3-trimethyl-3H-indolium chloride
| Molecular Formula | C31H36ClN3 |
|---|---|
| Molecular Weight | 485.26 g/mol |
| LogP | 3.52 |
| Topological Polar Surface Area | 9.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 485.25977 |
| Heavy Atoms | 35 |
| Complexity | 740.0 |
Chemical Identifiers
| CAS Number | 54268-69-8 |
|---|---|
| SMILES | CC1(C2=CC=CC=C2[N+](=C1C=CC=C(C3=CC=C(C=C3)N(C)C)C4=CC=C(C=C4)N(C)C)C)C.[Cl-] |
| InChIKey | VAASUAVHNVHECY-UHFFFAOYSA-M |
Product Overview
RefChem:95805 (CAS 54268-69-8), with molecular formula C31H36ClN3 and molecular weight 485.26 g/mol. IUPAC: 4-[1-[4-(dimethylamino)phenyl]-4-(1,3,3-trimethylindol-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline chloride.
Chemical Property Profile of RefChem:95805
Property Insights of RefChem:95805
The XLogP value of 3.52 indicates that RefChem:95805 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 9.5 Ų, RefChem:95805 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:95805 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:95805?
The CAS number of RefChem:95805 is 54268-69-8.
What is the molecular formula of RefChem:95805?
The molecular formula of RefChem:95805 is C31H36ClN3.
What is the molecular weight of RefChem:95805?
The molecular weight of RefChem:95805 is 485.26 g/mol.
Where can I buy RefChem:95805?
You can request a quote for RefChem:95805 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:95805?
Yes, KEHONG BIO provides custom synthesis services for RefChem:95805 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.