RefChem:118665
TL;DR: RefChem:118665 (CAS 63148-88-9) is a chemical compound with molecular formula C33H45Cl2N3O6S4 and molecular weight 777.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonate;N,N-diethylethanamine
Also Known As: Benzothiazolium, 5-chloro-2-(2-((5-chloro-3-(3-sulfobutyl)-2(3H)-benzothiazolylidene)methyl)-1-buten-1-yl)-3-(3-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1), Benzothiazolium, 5-chloro-2-(2-((5-chloro-3-(3-sulfobutyl)-2(3H)-benzothiazolylidene)methyl)-1-butenyl)-3-(3-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1), Benzothiazolium, 5-chloro-2-[2-[[5-chloro-3-(3-sulfobutyl)-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-3-(3-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1), Benzothiazolium, 5-chloro-2-[2-[[5-chloro-3-(3-sulfobutyl)-2(3H)-benzothiazolylidene]methyl]-1-butenyl]-3-(3-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1), Hydrogen 5-chloro-2-(2-((5-chloro-3-(3-sulphonatobutyl)-3H-benzothiazol-2-ylidene)methyl)but-1-enyl)-3-(3-sulphonatobutyl)benzothiazolium, compound with triethylamine (1:1)
| Molecular Formula | C33H45Cl2N3O6S4 |
|---|---|
| Molecular Weight | 777.16 g/mol |
| LogP | 8.08 |
| Topological Polar Surface Area | 192.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 13 |
| Exact Mass | 777.1568 |
| Heavy Atoms | 48 |
| Complexity | 1200.0 |
Chemical Identifiers
| CAS Number | 63148-88-9 |
|---|---|
| SMILES | CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCC(C)S(=O)(=O)[O-])C=C3N(C4=C(S3)C=CC(=C4)Cl)CCC(C)S(=O)(=O)O.CCN(CC)CC |
| InChIKey | NNMQYTMACFLYLD-UHFFFAOYSA-N |
Product Overview
RefChem:118665 (CAS 63148-88-9), with molecular formula C33H45Cl2N3O6S4 and molecular weight 777.16 g/mol. IUPAC: 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfobutyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonate;N,N-diethylethanamine.
Chemical Property Profile of RefChem:118665
Property Insights of RefChem:118665
The XLogP value of 8.08 indicates that RefChem:118665 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 192.0 Ų indicates high polarity, suggesting RefChem:118665 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:118665 has 1 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:118665?
The CAS number of RefChem:118665 is 63148-88-9.
What is the molecular formula of RefChem:118665?
The molecular formula of RefChem:118665 is C33H45Cl2N3O6S4.
What is the molecular weight of RefChem:118665?
The molecular weight of RefChem:118665 is 777.16 g/mol.
Where can I buy RefChem:118665?
You can request a quote for RefChem:118665 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118665?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118665 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.