RefChem:118676
TL;DR: RefChem:118676 (CAS 63148-97-0) is a chemical compound with molecular formula C29H41N3O8S4 and molecular weight 687.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N,N-diethylethanamine;3-[5-methoxy-2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
Also Known As: Benzothiazolium, 5-methoxy-2-((5-methoxy-3-(3-sulfopropyl)-2(3H)-benzothiazolylidene)methyl)-3-(3-sulfopropyl)-, inner salt, compd. with N,N-diethylethanamine (1:1), hydrogen 5-methoxy-2-[[5-methoxy-3-(3-sulphonatopropyl)-3H-b, Benzothiazolium, 5-methoxy-2-((5-methoxy-3-(3-sulfopropyl)-2(3H)-benzothiazolylidene)methyl)-3-(3-sulfopropyl)-, hydroxide, inner salt, compd. with N,N-diethylethanamine (1:1), Benzothiazolium, 5-methoxy-2-[[5-methoxy-3-(3-sulfopropyl)-2(3H)-benzothiazolylidene]methyl]-3-(3-sulfopropyl)-, inner salt, compd. with N,N-diethylethanamine (1:1), 3, 3'- Bis(3- sulfopropyl) - 5, 5'- dimethoxythiacyanine betaine triethylammonium salt
| Molecular Formula | C29H41N3O8S4 |
|---|---|
| Molecular Weight | 687.18 g/mol |
| LogP | 4.68 |
| Topological Polar Surface Area | 211.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 13 |
| Exact Mass | 687.1777 |
| Heavy Atoms | 44 |
| Complexity | 1030.0 |
Chemical Identifiers
| CAS Number | 63148-97-0 |
|---|---|
| SMILES | CCN(CC)CC.COC1=CC2=C(C=C1)SC(=CC3=[N+](C4=C(S3)C=CC(=C4)OC)CCCS(=O)(=O)[O-])N2CCCS(=O)(=O)O |
| InChIKey | XGDLAZBMOHDWKV-UHFFFAOYSA-N |
Product Overview
RefChem:118676 (CAS 63148-97-0), with molecular formula C29H41N3O8S4 and molecular weight 687.18 g/mol. IUPAC: N,N-diethylethanamine;3-[5-methoxy-2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.
Chemical Property Profile of RefChem:118676
Property Insights of RefChem:118676
The XLogP value of 4.68 indicates that RefChem:118676 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 211.0 Ų indicates high polarity, suggesting RefChem:118676 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:118676 has 1 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:118676?
The CAS number of RefChem:118676 is 63148-97-0.
What is the molecular formula of RefChem:118676?
The molecular formula of RefChem:118676 is C29H41N3O8S4.
What is the molecular weight of RefChem:118676?
The molecular weight of RefChem:118676 is 687.18 g/mol.
Where can I buy RefChem:118676?
You can request a quote for RefChem:118676 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118676?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118676 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.