RefChem:118601
TL;DR: RefChem:118601 (CAS 25985-63-1) is a chemical compound with molecular formula C26H30N2O6S4 and molecular weight 594.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[2-[2-methyl-3-[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
Also Known As: Benzothiazolium, 2-[2-methyl-3-[3-(4-sulfobutyl)-2(3H)-benzothiazolylidene]-1-propenyl]-3-(4-sulfobutyl)-, inner salt, Benzothiazolium, 2-(2-methyl-3-(3-(4-sulfobutyl)-2(3H)-benzothiazolylidene)-1-propen-1-yl)-3-(4-sulfobutyl)-, inner salt, Benzothiazolium, 2-(2-methyl-3-(3-(4-sulfobutyl)-2(3H)-benzothiazolylidene)-1-propenyl)-3-(4-sulfobutyl)-, hydroxide, inner salt, Benzothiazolium, 2-(2-methyl-3-(3-(4-sulfobutyl)-2(3H)-benzothiazolylidene)-1-propenyl)-3-(4-sulfobutyl)-, inner salt, Benzothiazolium, 2-[2-methyl-3-[3-(4-sulfobutyl)-2(3H)-benzothiazolylidene]-1-propen-1-yl]-3-(4-sulfobutyl)-, inner salt
| Molecular Formula | C26H30N2O6S4 |
|---|---|
| Molecular Weight | 594.10 g/mol |
| LogP | 5.3 |
| Topological Polar Surface Area | 189.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 11 |
| Exact Mass | 594.0987 |
| Heavy Atoms | 38 |
| Complexity | 1050.0 |
Chemical Identifiers
| CAS Number | 25985-63-1 |
|---|---|
| SMILES | CC(=CC1=[N+](C2=CC=CC=C2S1)CCCCS(=O)(=O)O)C=C3N(C4=CC=CC=C4S3)CCCCS(=O)(=O)[O-] |
| InChIKey | KQZUEJLBXTXXQK-UHFFFAOYSA-N |
Product Overview
RefChem:118601 (CAS 25985-63-1), with molecular formula C26H30N2O6S4 and molecular weight 594.10 g/mol. IUPAC: 4-[2-[2-methyl-3-[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate.
Chemical Property Profile of RefChem:118601
Property Insights of RefChem:118601
The XLogP value of 5.3 indicates that RefChem:118601 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 189.0 Ų indicates high polarity, suggesting RefChem:118601 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:118601 has 1 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:118601?
The CAS number of RefChem:118601 is 25985-63-1.
What is the molecular formula of RefChem:118601?
The molecular formula of RefChem:118601 is C26H30N2O6S4.
What is the molecular weight of RefChem:118601?
The molecular weight of RefChem:118601 is 594.10 g/mol.
Where can I buy RefChem:118601?
You can request a quote for RefChem:118601 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118601?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118601 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.