Pentacyniumchloride
TL;DR: Pentacyniumchloride (CAS 77-12-3) is a chemical compound with molecular formula C27H39Cl2N3O and molecular weight 491.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
chloromethane;6-[methyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]amino]-2,2-diphenylhexanenitrile;chloride
Also Known As: Pentacyniumchloride, Pentacynium chloride, 4-{2-[(5-Cyano-5,5-diphenylpentyl)(methyl)amino]ethyl}-4-methylmorpholin-4-ium chloride--chloromethane (1/1/1), chloromethane; 6-[methyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]amino]-2,2-diphenylhexanenitrile; chloride
| Molecular Formula | C27H39Cl2N3O |
|---|---|
| Molecular Weight | 491.25 g/mol |
| LogP | 1.93418 |
| Topological Polar Surface Area | 36.26 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 10 |
| Exact Mass | 491.247 |
| Heavy Atoms | 33 |
| Complexity | 765.6211 |
Chemical Identifiers
| CAS Number | 77-12-3 |
|---|---|
| SMILES | CN(CCCCC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2)CC[N+]3(CCOCC3)C.CCl.[Cl-] |
Product Overview
Pentacyniumchloride (CAS 77-12-3), with molecular formula C27H39Cl2N3O and molecular weight 491.25 g/mol. IUPAC: chloromethane;6-[methyl-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]amino]-2,2-diphenylhexanenitrile;chloride.
Chemical Property Profile of Pentacyniumchloride
Property Insights of Pentacyniumchloride
The XLogP value of 1.93418 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Pentacyniumchloride. With a topological polar surface area (TPSA) of 36.26 Ų, Pentacyniumchloride exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Pentacyniumchloride 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 Pentacyniumchloride?
The CAS number of Pentacyniumchloride is 77-12-3.
What is the molecular formula of Pentacyniumchloride?
The molecular formula of Pentacyniumchloride is C27H39Cl2N3O.
What is the molecular weight of Pentacyniumchloride?
The molecular weight of Pentacyniumchloride is 491.25 g/mol.
Where can I buy Pentacyniumchloride?
You can request a quote for Pentacyniumchloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pentacyniumchloride?
Yes, KEHONG BIO provides custom synthesis services for Pentacyniumchloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.