RefChem:95830
TL;DR: RefChem:95830 (CAS 63665-91-8) is a chemical compound with molecular formula C36H34N4O3S and molecular weight 602.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methylbenzenesulfonate;3-[2-phenyl-3-[2-(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)ethenyl]indol-1-yl]propanenitrile
Also Known As: 2-(2-(1-(2-Cyanoethyl)-2-phenyl-1H-indol-3-yl)vinyl)-1,3,3-trimethyl-3H-pyrrolo(2,3-b)pyridinium toluene-p-sulphonate, Pentanediamide,N,N'-dioctadecyl-2-[(1-oxohexyl)amino]-,(S), 3H-Pyrrolo(2,3-b)pyridinium, 2-(2-(1-(2-cyanoethyl)-2-phenyl-1H-indol-3-yl)ethenyl)-1,3,3-trimethyl-, 4-methylbenzenesulfonate (1:1), 3H-Pyrrolo(2,3-b)pyridinium, 2-(2-(1-(2-cyanoethyl)-2-phenyl-1H-indol-3-yl)ethenyl)-1,3,3-trimethyl-, salt with 4-methylbenzenesulfonic acid (1:1), 3H-Pyrrolo[2,3-b]pyridinium, 2-[2-[1-(2-cyanoethyl)-2-phenyl-1H-indol-3-yl]ethenyl]-1,3,3-trimethyl-, salt with 4-methylbenzenesulfonic acid (1:1)
| Molecular Formula | C36H34N4O3S |
|---|---|
| Molecular Weight | 602.24 g/mol |
| LogP | 7.24 |
| Topological Polar Surface Area | 110.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 602.23517 |
| Heavy Atoms | 44 |
| Complexity | 1000.0 |
Chemical Identifiers
| CAS Number | 63665-91-8 |
|---|---|
| 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)CCC#N)C5=CC=CC=C5)C)C |
| InChIKey | PBBNOYLMQQNWNI-UHFFFAOYSA-M |
Product Overview
RefChem:95830 (CAS 63665-91-8), with molecular formula C36H34N4O3S and molecular weight 602.24 g/mol. IUPAC: 4-methylbenzenesulfonate;3-[2-phenyl-3-[2-(1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium-2-yl)ethenyl]indol-1-yl]propanenitrile.
Chemical Property Profile of RefChem:95830
Property Insights of RefChem:95830
The XLogP value of 7.24 indicates that RefChem:95830 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 110.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:95830. Following Lipinski's Rule of Five, RefChem:95830 has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:95830?
The CAS number of RefChem:95830 is 63665-91-8.
What is the molecular formula of RefChem:95830?
The molecular formula of RefChem:95830 is C36H34N4O3S.
What is the molecular weight of RefChem:95830?
The molecular weight of RefChem:95830 is 602.24 g/mol.
Where can I buy RefChem:95830?
You can request a quote for RefChem:95830 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:95830?
Yes, KEHONG BIO provides custom synthesis services for RefChem:95830 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.