RefChem:118598
TL;DR: RefChem:118598 (CAS 63149-02-0) is a chemical compound with molecular formula C32H45N3O6S4 and molecular weight 695.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N,N-diethylethanamine;4-[2-[2-methyl-3-[3-(3-sulfobutyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonate
Also Known As: Benzothiazolium, 2-(2-methyl-3-(3-(3-sulfobutyl)-2(3H)-benzothiazolylidene)-1-propen-1-yl)-3-(3-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1), Benzothiazolium, 2-(2-methyl-3-(3-(3-sulfobutyl)-2(3H)-benzothiazolylidene)-1-propenyl)-3-(3-sulfobutyl)-, hydroxide, inner salt, compd. with N,N-diethylethanamine (1:1), Benzothiazolium, 2-(2-methyl-3-(3-(3-sulfobutyl)-2(3H)-benzothiazolylidene)-1-propenyl)-3-(3-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1), Benzothiazolium, 2-[2-methyl-3-[3-(3-sulfobutyl)-2(3H)-benzothiazolylidene]-1-propen-1-yl]-3-(3-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1), Benzothiazolium, 2-[2-methyl-3-[3-(3-sulfobutyl)-2(3H)-benzothiazolylidene]-1-propenyl]-3-(3-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1)
| Molecular Formula | C32H45N3O6S4 |
|---|---|
| Molecular Weight | 695.22 g/mol |
| LogP | 6.38 |
| Topological Polar Surface Area | 192.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 12 |
| Exact Mass | 695.2191 |
| Heavy Atoms | 45 |
| Complexity | 1110.0 |
Chemical Identifiers
| CAS Number | 63149-02-0 |
|---|---|
| SMILES | CCN(CC)CC.CC(CCN1C2=CC=CC=C2SC1=CC(=CC3=[N+](C4=CC=CC=C4S3)CCC(C)S(=O)(=O)[O-])C)S(=O)(=O)O |
| InChIKey | KCSSBAQVWVNGSY-UHFFFAOYSA-N |
Product Overview
RefChem:118598 (CAS 63149-02-0), with molecular formula C32H45N3O6S4 and molecular weight 695.22 g/mol. IUPAC: N,N-diethylethanamine;4-[2-[2-methyl-3-[3-(3-sulfobutyl)-1,3-benzothiazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonate.
Chemical Property Profile of RefChem:118598
Property Insights of RefChem:118598
The XLogP value of 6.38 indicates that RefChem:118598 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 192.0 Ų indicates high polarity, suggesting RefChem:118598 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:118598 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:118598?
The CAS number of RefChem:118598 is 63149-02-0.
What is the molecular formula of RefChem:118598?
The molecular formula of RefChem:118598 is C32H45N3O6S4.
What is the molecular weight of RefChem:118598?
The molecular weight of RefChem:118598 is 695.22 g/mol.
Where can I buy RefChem:118598?
You can request a quote for RefChem:118598 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118598?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118598 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.