5,5'-dichloro-3,3',9-triethyl-2,2'-thiacarbocyanine bromide
TL;DR: 5,5'-dichloro-3,3',9-triethyl-2,2'-thiacarbocyanine bromide (CAS 18426-56-7) is a chemical compound with molecular formula C23H23BrCl2N2S2 and molecular weight 539.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5,5'-dichloro-3,3',9-triethyl-2,2'-thiacarbocyanine bromide
5-chloro-2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzothiazole bromide
Also Known As: Benzothiazolium, 5-chloro-2-(2-((5-chloro-3-ethyl-2(3H)-benzothiazolylidene)methyl)-1-butenyl)-3-ethyl-, bromide, 5,5'-dichloro-3,3',9-triethyl-2,2'-thiacarbocyanine bromide, Benzothiazolium, 5-chloro-2-(2-((5-chloro-3-ethyl-2(3H)-benzothiazolylidene)methyl)-1-buten-1-yl)-3-ethyl-, bromide (1:1), 5-chloro-2-[2-[(5-chloro-3-ethyl-3H-benzothiazol-2-ylidene)methyl]but-1-enyl]-3-ethylbenzothiazolium bromide, Benzothiazolium, 5-chloro-2-[2-[(5-chloro-3-ethyl-2(3H)-benzothiazolylidene)methyl]-1-buten-1-yl]-3-ethyl-, bromide (1:1)
| Molecular Formula | C23H23BrCl2N2S2 |
|---|---|
| Molecular Weight | 539.99 g/mol |
| LogP | 4.79 |
| Topological Polar Surface Area | 60.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 539.9863 |
| Heavy Atoms | 30 |
| Complexity | 589.0 |
Chemical Identifiers
| CAS Number | 18426-56-7 |
|---|---|
| SMILES | CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CC)C=C3N(C4=C(S3)C=CC(=C4)Cl)CC.[Br-] |
| InChIKey | IRDCLYHXVTZGKY-UHFFFAOYSA-M |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
5,5'-dichloro-3,3',9-triethyl-2,2'-thiacarbocyanine bromide (CAS 18426-56-7), with molecular formula C23H23BrCl2N2S2 and molecular weight 539.99 g/mol. IUPAC: 5-chloro-2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzothiazole bromide.
Chemical Property Profile of 5,5'-dichloro-3,3',9-triethyl-2,2'-thiacarbocyanine bromide
Property Insights of 5,5'-dichloro-3,3',9-triethyl-2,2'-thiacarbocyanine bromide
The XLogP value of 4.79 indicates that 5,5'-dichloro-3,3',9-triethyl-2,2'-thiacarbocyanine bromide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 60.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 5,5'-dichloro-3,3',9-triethyl-2,2'-thiacarbocyanine bromide. Following Lipinski's Rule of Five, 5,5'-dichloro-3,3',9-triethyl-2,2'-thiacarbocyanine bromide 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 5,5'-dichloro-3,3',9-triethyl-2,2'-thiacarbocyanine bromide?
The CAS number of 5,5'-dichloro-3,3',9-triethyl-2,2'-thiacarbocyanine bromide is 18426-56-7.
What is the molecular formula of 5,5'-dichloro-3,3',9-triethyl-2,2'-thiacarbocyanine bromide?
The molecular formula of 5,5'-dichloro-3,3',9-triethyl-2,2'-thiacarbocyanine bromide is C23H23BrCl2N2S2.
What is the molecular weight of 5,5'-dichloro-3,3',9-triethyl-2,2'-thiacarbocyanine bromide?
The molecular weight of 5,5'-dichloro-3,3',9-triethyl-2,2'-thiacarbocyanine bromide is 539.99 g/mol.
Where can I buy 5,5'-dichloro-3,3',9-triethyl-2,2'-thiacarbocyanine bromide?
You can request a quote for 5,5'-dichloro-3,3',9-triethyl-2,2'-thiacarbocyanine bromide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5,5'-dichloro-3,3',9-triethyl-2,2'-thiacarbocyanine bromide?
Yes, KEHONG BIO provides custom synthesis services for 5,5'-dichloro-3,3',9-triethyl-2,2'-thiacarbocyanine bromide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.