RefChem:118623
TL;DR: RefChem:118623 (CAS 61891-20-1) is a chemical compound with molecular formula C26H31BrN2O4S2 and molecular weight 578.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[2-[3-[3-(3-hydroxypropyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propan-1-ol bromide
Also Known As: Benzothiazolium, 3-(3-hydroxypropyl)-2-(3-(3-(3-hydroxypropyl)-5-methoxy-2(3H)-benzothiazolylidene)-2-methyl-1-propenyl)-5-methoxy-, bromide, Benzothiazolium, 3-(3-hydroxypropyl)-2-(3-(3-(3-hydroxypropyl)-5-methoxy-2(3H)-benzothiazolylidene)-2-methyl-1-propen-1-yl)-5-methoxy-, bromide (1:1), Benzothiazolium, 3-(3-hydroxypropyl)-2-[3-[3-(3-hydroxypropyl)-5-methoxy-2(3H)-benzothiazolylidene]-2-methyl-1-propen-1-yl]-5-methoxy-, bromide (1:1), Benzothiazolium, 3-(3-hydroxypropyl)-2-[3-[3-(3-hydroxypropyl)-5-methoxy-2(3H)-benzothiazolylidene]-2-methyl-1-propenyl]-5-methoxy-, bromide, 3-(3-Hydroxypropyl)-2-(3-(3-(3-hydroxypropyl)-5-methoxy-3H-benzothiazol-2-ylidene)-2-methylprop-1-enyl)-5-methoxybenzothiazolium bromide
| Molecular Formula | C26H31BrN2O4S2 |
|---|---|
| Molecular Weight | 578.09 g/mol |
| LogP | 1.83 |
| Topological Polar Surface Area | 120.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 10 |
| Exact Mass | 578.0909 |
| Heavy Atoms | 35 |
| Complexity | 664.0 |
Chemical Identifiers
| CAS Number | 61891-20-1 |
|---|---|
| SMILES | CC(=CC1=[N+](C2=C(S1)C=CC(=C2)OC)CCCO)C=C3N(C4=C(S3)C=CC(=C4)OC)CCCO.[Br-] |
| InChIKey | QEKPQVSDOJGSHZ-UHFFFAOYSA-M |
Product Overview
RefChem:118623 (CAS 61891-20-1), with molecular formula C26H31BrN2O4S2 and molecular weight 578.09 g/mol. IUPAC: 3-[2-[3-[3-(3-hydroxypropyl)-5-methoxy-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-methoxy-1,3-benzothiazol-3-yl]propan-1-ol bromide.
Chemical Property Profile of RefChem:118623
Property Insights of RefChem:118623
The XLogP value of 1.83 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:118623. The TPSA of 120.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:118623. Following Lipinski's Rule of Five, RefChem:118623 has 2 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:118623?
The CAS number of RefChem:118623 is 61891-20-1.
What is the molecular formula of RefChem:118623?
The molecular formula of RefChem:118623 is C26H31BrN2O4S2.
What is the molecular weight of RefChem:118623?
The molecular weight of RefChem:118623 is 578.09 g/mol.
Where can I buy RefChem:118623?
You can request a quote for RefChem:118623 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118623?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118623 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.