RefChem:138112
TL;DR: RefChem:138112 (CAS 68516-63-2) is a chemical compound with molecular formula C29H35N2NaO6S2 and molecular weight 594.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
sodium [4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-2-(sulfonatomethyl)phenyl]methanesulfonate
Also Known As: Ethanaminium, N-(4-((3,4-bis(sulfomethyl)phenyl)(4-(diethylamino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethyl-, inner salt, sodium salt, Ethanaminium, N-(4-((3,4-bis(sulfomethyl)phenyl)(4-(diethylamino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-ethyl-, inner salt, sodium salt (1:1), sodium(4-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1,2-diyl)dimethanesulfonate, Ethanaminium, N-[4-[[3,4-bis(sulfomethyl)phenyl][4-(diethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner salt, sodium salt, Ethanaminium, N-[4-[[3,4-bis(sulfomethyl)phenyl][4-(diethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner salt, sodium salt (1:1)
| Molecular Formula | C29H35N2NaO6S2 |
|---|---|
| Molecular Weight | 594.18 g/mol |
| LogP | 1.05 |
| Topological Polar Surface Area | 137.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 594.1834 |
| Heavy Atoms | 40 |
| Complexity | 1070.0 |
Chemical Identifiers
| CAS Number | 68516-63-2 |
|---|---|
| SMILES | CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C=C3)CS(=O)(=O)[O-])CS(=O)(=O)[O-].[Na+] |
| InChIKey | BDIHWSFSKPEOIW-UHFFFAOYSA-M |
Product Overview
RefChem:138112 (CAS 68516-63-2), with molecular formula C29H35N2NaO6S2 and molecular weight 594.18 g/mol. IUPAC: sodium [4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-2-(sulfonatomethyl)phenyl]methanesulfonate.
Chemical Property Profile of RefChem:138112
Property Insights of RefChem:138112
The XLogP value of 1.05 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:138112. The TPSA of 137.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:138112. Following Lipinski's Rule of Five, RefChem:138112 has 0 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:138112?
The CAS number of RefChem:138112 is 68516-63-2.
What is the molecular formula of RefChem:138112?
The molecular formula of RefChem:138112 is C29H35N2NaO6S2.
What is the molecular weight of RefChem:138112?
The molecular weight of RefChem:138112 is 594.18 g/mol.
Where can I buy RefChem:138112?
You can request a quote for RefChem:138112 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:138112?
Yes, KEHONG BIO provides custom synthesis services for RefChem:138112 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.