RefChem:564998
TL;DR: RefChem:564998 (CAS 67828-27-7) is a chemical compound with molecular formula C39H40N3NaO6S2 and molecular weight 733.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
sodium 2-[4-(ethylamino)phenyl]-5-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]anilino]methyl]benzenesulfonate
Also Known As: Benzenemethanaminium, N-ethyl-N-(4-((4-(ethylamino)phenyl)(4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-3-sulfo-, inner salt, monosodium salt, Benzenesulfonic acid, N-ethyl-N-(4-((4-(ethylamino)phenyl)(4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-3-sulfo-, inner salt, sodium salt (1:1), Sodio(ethyl)(4-((4-(ethylamino)phenyl)(4-(ethyl(3-sulphonatobenzyl)amino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)(3-sulphonatobenzyl)ammonium, sodium 4'-(ethylamino)-4-[(ethyl{4-[(z)-{(4z)-4-[ethyl(3-sulfonatobenzyl)iminio]cyclohexa-2,5-dien-1-ylidene}methyl]phenyl}amino)methyl]biphenyl-2-sulfonate, Benzenemethanaminium, N-ethyl-N-[4-[[4-(ethylamino)phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, monosodium salt
| Molecular Formula | C39H40N3NaO6S2 |
|---|---|
| Molecular Weight | 733.23 g/mol |
| LogP | 3.81 |
| Topological Polar Surface Area | 149.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 11 |
| Exact Mass | 733.22565 |
| Heavy Atoms | 51 |
| Complexity | 1400.0 |
Chemical Identifiers
| CAS Number | 67828-27-7 |
|---|---|
| SMILES | CCNC1=CC=C(C=C1)C2=C(C=C(C=C2)CN(CC)C3=CC=C(C=C3)C=C4C=CC(=[N+](CC)CC5=CC(=CC=C5)S(=O)(=O)[O-])C=C4)S(=O)(=O)[O-].[Na+] |
| InChIKey | QEWJMCDXPTUEBT-UHFFFAOYSA-M |
Product Overview
RefChem:564998 (CAS 67828-27-7), with molecular formula C39H40N3NaO6S2 and molecular weight 733.23 g/mol. IUPAC: sodium 2-[4-(ethylamino)phenyl]-5-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]anilino]methyl]benzenesulfonate.
Chemical Property Profile of RefChem:564998
Property Insights of RefChem:564998
The XLogP value of 3.81 indicates that RefChem:564998 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 149.0 Ų indicates high polarity, suggesting RefChem:564998 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:564998 has 1 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:564998?
The CAS number of RefChem:564998 is 67828-27-7.
What is the molecular formula of RefChem:564998?
The molecular formula of RefChem:564998 is C39H40N3NaO6S2.
What is the molecular weight of RefChem:564998?
The molecular weight of RefChem:564998 is 733.23 g/mol.
Where can I buy RefChem:564998?
You can request a quote for RefChem:564998 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:564998?
Yes, KEHONG BIO provides custom synthesis services for RefChem:564998 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.