3,3'-Diethylthiacarbocyanine iodide
TL;DR: 3,3'-Diethylthiacarbocyanine iodide (CAS 57441-59-5) is a chemical compound with molecular formula C21H21IN2S2 and molecular weight 492.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide
Also Known As: 3,3'-Diethylthiacarbocyanine iodide, C3-thiacarbocyanine, THIAZOLE PURPLE, 3-ethyl-2-thiohydantoin, DiSC2(3)
| Molecular Formula | C21H21IN2S2 |
|---|---|
| Molecular Weight | 492.02 g/mol |
| LogP | 2.6995 |
| Topological Polar Surface Area | 7.12 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 492.0191 |
| Heavy Atoms | 26 |
| Complexity | 975.05646 |
Chemical Identifiers
| CAS Number | 57441-59-5 |
|---|---|
| SMILES | CCN\1C2=CC=CC=C2S/C1=C\C=C\C3=[N+](C4=CC=CC=C4S3)CC.[I-] |
Product Overview
3,3'-Diethylthiacarbocyanine iodide (CAS 57441-59-5), with molecular formula C21H21IN2S2 and molecular weight 492.02 g/mol. IUPAC: (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide.
Chemical Property Profile of 3,3'-Diethylthiacarbocyanine iodide
Property Insights of 3,3'-Diethylthiacarbocyanine iodide
The XLogP value of 2.6995 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,3'-Diethylthiacarbocyanine iodide. With a topological polar surface area (TPSA) of 7.12 Ų, 3,3'-Diethylthiacarbocyanine iodide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,3'-Diethylthiacarbocyanine iodide 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 3,3'-Diethylthiacarbocyanine iodide?
The CAS number of 3,3'-Diethylthiacarbocyanine iodide is 57441-59-5.
What is the molecular formula of 3,3'-Diethylthiacarbocyanine iodide?
The molecular formula of 3,3'-Diethylthiacarbocyanine iodide is C21H21IN2S2.
What is the molecular weight of 3,3'-Diethylthiacarbocyanine iodide?
The molecular weight of 3,3'-Diethylthiacarbocyanine iodide is 492.02 g/mol.
Where can I buy 3,3'-Diethylthiacarbocyanine iodide?
You can request a quote for 3,3'-Diethylthiacarbocyanine iodide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,3'-Diethylthiacarbocyanine iodide?
Yes, KEHONG BIO provides custom synthesis services for 3,3'-Diethylthiacarbocyanine iodide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.