RefChem:118640
TL;DR: RefChem:118640 (CAS 20387-34-2) is a chemical compound with molecular formula C31H34N2O3S3 and molecular weight 578.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-ethyl-2-[3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazole;4-methylbenzenesulfonate
Also Known As: 3,3'-Diethyl-5,5',9'-trimethylthiacarbocyanine tosylate, Benzothiazolium, 3-ethyl-2-(3-(3-ethyl-5-methyl-2(3H)-benzothiazolylidene)-2-methyl-1-propen-1-yl)-5-methyl-, 4-methylbenzenesulfonate (1:1), Benzothiazolium, 3-ethyl-2-(3-(3-ethyl-5-methyl-2(3H)-benzothiazolylidene)-2-methyl-1-propenyl)-5-methyl-, salt with 4-methylbenzenesulfonic acid (1:1), Benzothiazolium, 3-ethyl-2-[3-(3-ethyl-5-methyl-2(3H)-benzothiazolylidene)-2-methyl-1-propen-1-yl]-5-methyl-, 4-methylbenzenesulfonate (1:1), Benzothiazolium, 3-ethyl-2-[3-(3-ethyl-5-methyl-2(3H)-benzothiazolylidene)-2-methyl-1-propenyl]-5-methyl-, salt with 4-methylbenzenesulfonic acid (1:1)
| Molecular Formula | C31H34N2O3S3 |
|---|---|
| Molecular Weight | 578.17 g/mol |
| LogP | 7.6 |
| Topological Polar Surface Area | 126.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 578.17316 |
| Heavy Atoms | 39 |
| Complexity | 758.0 |
Chemical Identifiers
| CAS Number | 20387-34-2 |
|---|---|
| SMILES | CCN1C2=C(C=CC(=C2)C)SC1=CC(=CC3=[N+](C4=C(S3)C=CC(=C4)C)CC)C.CC1=CC=C(C=C1)S(=O)(=O)[O-] |
| InChIKey | KMHASDUVENHGQB-UHFFFAOYSA-M |
Product Overview
RefChem:118640 (CAS 20387-34-2), with molecular formula C31H34N2O3S3 and molecular weight 578.17 g/mol. IUPAC: 3-ethyl-2-[3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazole;4-methylbenzenesulfonate.
Chemical Property Profile of RefChem:118640
Property Insights of RefChem:118640
The XLogP value of 7.6 indicates that RefChem:118640 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 126.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:118640. Following Lipinski's Rule of Five, RefChem:118640 has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:118640?
The CAS number of RefChem:118640 is 20387-34-2.
What is the molecular formula of RefChem:118640?
The molecular formula of RefChem:118640 is C31H34N2O3S3.
What is the molecular weight of RefChem:118640?
The molecular weight of RefChem:118640 is 578.17 g/mol.
Where can I buy RefChem:118640?
You can request a quote for RefChem:118640 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118640?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118640 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.