3,3'-Diethyl-9-methylthiacarbocyanine iodide
TL;DR: 3,3'-Diethyl-9-methylthiacarbocyanine iodide (CAS 3065-79-0) is a chemical compound with molecular formula C22H23IN2S2 and molecular weight 506.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole iodide
Also Known As: 3,3'-Diethyl-9-methylthiacarbocyanine iodide, 3,3'-DIETHYL-9-METHYLTHIACARBOCYANINEIODIDE, (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole;iodide, 3-Ethyl-2-(3-(3-ethylbenzo[d]thiazol-2(3H)-ylidene)-2-methylprop-1-en-1-yl)benzo[d]thiazol-3-ium iodide, 3-ethyl-2-[(1E)-3-[(2E)-3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]-2-methylprop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide
| Molecular Formula | C22H23IN2S2 |
|---|---|
| Molecular Weight | 506.03 g/mol |
| LogP | 3.09 |
| Topological Polar Surface Area | 60.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 506.03473 |
| Heavy Atoms | 27 |
| Complexity | 511.0 |
Chemical Identifiers
| CAS Number | 3065-79-0 |
|---|---|
| SMILES | CCN1C2=CC=CC=C2SC1=CC(=CC3=[N+](C4=CC=CC=C4S3)CC)C.[I-] |
| InChIKey | SAEMBGFHGROQJZ-UHFFFAOYSA-M |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,3'-Diethyl-9-methylthiacarbocyanine iodide (CAS 3065-79-0), with molecular formula C22H23IN2S2 and molecular weight 506.03 g/mol. IUPAC: 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole iodide.
Chemical Property Profile of 3,3'-Diethyl-9-methylthiacarbocyanine iodide
Property Insights of 3,3'-Diethyl-9-methylthiacarbocyanine iodide
The XLogP value of 3.09 indicates that 3,3'-Diethyl-9-methylthiacarbocyanine iodide 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 3,3'-Diethyl-9-methylthiacarbocyanine iodide. Following Lipinski's Rule of Five, 3,3'-Diethyl-9-methylthiacarbocyanine iodide 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 3,3'-Diethyl-9-methylthiacarbocyanine iodide?
The CAS number of 3,3'-Diethyl-9-methylthiacarbocyanine iodide is 3065-79-0.
What is the molecular formula of 3,3'-Diethyl-9-methylthiacarbocyanine iodide?
The molecular formula of 3,3'-Diethyl-9-methylthiacarbocyanine iodide is C22H23IN2S2.
What is the molecular weight of 3,3'-Diethyl-9-methylthiacarbocyanine iodide?
The molecular weight of 3,3'-Diethyl-9-methylthiacarbocyanine iodide is 506.03 g/mol.
Where can I buy 3,3'-Diethyl-9-methylthiacarbocyanine iodide?
You can request a quote for 3,3'-Diethyl-9-methylthiacarbocyanine 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'-Diethyl-9-methylthiacarbocyanine iodide?
Yes, KEHONG BIO provides custom synthesis services for 3,3'-Diethyl-9-methylthiacarbocyanine iodide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.