IR-813 perchlorate
TL;DR: IR-813 perchlorate (CAS 201024-57-9) is a chemical compound with molecular formula C40H40Cl2N2O4 and molecular weight 682.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole perchlorate
Also Known As: IR-813 perchlorate, 1H-Benz[e]indolium, 2-[2-[2-chloro-3-[2-(1,3-dihydro-1,1,3-trimethyl-2H-benz[e]indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-, perchlorate (1:1), 2-[2-[2-Chloro-3-[2-(1,3-dihydro-1,1,3-trimethyl-2H-benzo[e]-indol-2-ylidene)-ethylidene]-1-cyclohexen-1-yl]-ethenyl]-1,1,3-trimethyl-1H-benzo[e]indolium perchlorate, 2-(2-(2-Chloro-3-(2-(1,3-dihydro-1,1,3-trimethyl-2H-benzo(e)-indol-2-ylidene)-ethylidene)-1-cyclohexen-1-yl)-ethenyl)-1,1,3-trimethyl-1H-benzo(e)indolium perchlorate, 2-[2-[2-Chloro-3-[(1,3-dihydro-1,1,3-trimethyl-2H-benz[e]indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-1H-benz[e]indolium Perchlorate; IR 813
| Molecular Formula | C40H40Cl2N2O4 |
|---|---|
| Molecular Weight | 682.24 g/mol |
| LogP | 5.7139 |
| Topological Polar Surface Area | 98.49 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 682.2365 |
| Heavy Atoms | 48 |
| Complexity | 2091.6226 |
Chemical Identifiers
| CAS Number | 201024-57-9 |
|---|---|
| SMILES | CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)C)C=CC4=C(C(=CC=C5C(C6=C(N5C)C=CC7=CC=CC=C76)(C)C)CCC4)Cl)C.[O-]Cl(=O)(=O)=O |
Product Overview
IR-813 perchlorate (CAS 201024-57-9), with molecular formula C40H40Cl2N2O4 and molecular weight 682.24 g/mol. IUPAC: 2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole perchlorate.
Chemical Property Profile of IR-813 perchlorate
Property Insights of IR-813 perchlorate
The XLogP value of 5.7139 indicates that IR-813 perchlorate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 98.49 Ų falls within the moderate polarity range, balancing permeability and solubility for IR-813 perchlorate. Following Lipinski's Rule of Five, IR-813 perchlorate 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 IR-813 perchlorate?
The CAS number of IR-813 perchlorate is 201024-57-9.
What is the molecular formula of IR-813 perchlorate?
The molecular formula of IR-813 perchlorate is C40H40Cl2N2O4.
What is the molecular weight of IR-813 perchlorate?
The molecular weight of IR-813 perchlorate is 682.24 g/mol.
Where can I buy IR-813 perchlorate?
You can request a quote for IR-813 perchlorate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for IR-813 perchlorate?
Yes, KEHONG BIO provides custom synthesis services for IR-813 perchlorate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.