RefChem:95829
TL;DR: RefChem:95829 (CAS 63123-18-2) is a chemical compound with molecular formula C39H35N3O3S and molecular weight 625.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium;4-methylbenzenesulfonate
Also Known As: 2-(2-(1,2-Diphenyl-1H-indol-3-yl)vinyl)-1,3,3-trimethyl-3H-pyrrolo(2,3-b)pyridinium toluene-p-sulphonate, 2-[2-(1,2-diphenyl-1H-indol-3-yl)vinyl]-1,3,3-trimethyl-3H-pyrrolo[2,3-b]pyridinium toluene-p-sulphonate, 3H-Pyrrolo(2,3-b)pyridinium, 2-(2-(1,2-diphenyl-1H-indol-3-yl)ethenyl)-1,3,3-trimethyl-, 4-methylbenzenesulfonate (1:1), 3H-Pyrrolo(2,3-b)pyridinium, 2-(2-(1,2-diphenyl-1H-indol-3-yl)ethenyl)-1,3,3-trimethyl-, salt with 4-methylbenzenesulfonic acid (1:1), 2-[(e)-2-(1,2-diphenyl-1h-indol-3-yl)vinyl]-1,3,3-trimethyl-3h-pyrrolo[2,3-b]pyridin-1-ium 4-methylbenzenesulfonate
| Molecular Formula | C39H35N3O3S |
|---|---|
| Molecular Weight | 625.24 g/mol |
| LogP | 8.31 |
| Topological Polar Surface Area | 86.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 625.2399 |
| Heavy Atoms | 46 |
| Complexity | 993.0 |
Chemical Identifiers
| CAS Number | 63123-18-2 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1(C2=C(N=CC=C2)[N+](=C1C=CC3=C(N(C4=CC=CC=C43)C5=CC=CC=C5)C6=CC=CC=C6)C)C |
| InChIKey | RHYBTAZGAJJDLU-UHFFFAOYSA-M |
Product Overview
RefChem:95829 (CAS 63123-18-2), with molecular formula C39H35N3O3S and molecular weight 625.24 g/mol. IUPAC: 2-[2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium;4-methylbenzenesulfonate.
Chemical Property Profile of RefChem:95829
Property Insights of RefChem:95829
The XLogP value of 8.31 indicates that RefChem:95829 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 86.4 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:95829. Following Lipinski's Rule of Five, RefChem:95829 has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:95829?
The CAS number of RefChem:95829 is 63123-18-2.
What is the molecular formula of RefChem:95829?
The molecular formula of RefChem:95829 is C39H35N3O3S.
What is the molecular weight of RefChem:95829?
The molecular weight of RefChem:95829 is 625.24 g/mol.
Where can I buy RefChem:95829?
You can request a quote for RefChem:95829 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:95829?
Yes, KEHONG BIO provides custom synthesis services for RefChem:95829 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.