Einecs 227-787-5
TL;DR: Einecs 227-787-5 (CAS 5979-33-9) is a chemical compound with molecular formula C37H40N4O3S and molecular weight 620.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[2-[4-[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-yl]phenyl]-1-[[4-(dimethylamino)phenyl]methylidene-phenylazaniumyl]ethyl]benzenesulfonate
Also Known As: EINECS 227-787-5, (4-((4-(alpha-bEnzyl-3-sulphonatobenzyl)amino)phenyl)(4-(dimethylamino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)dimethylammonium, 3-[2-[4-[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-yl]phenyl]-1-[(4-dimethylaminophenyl)methylidene-phenylazaniumyl]ethyl]benzenesulfonate
| Molecular Formula | C37H40N4O3S |
|---|---|
| Molecular Weight | 620.28 g/mol |
| LogP | 5.5172 |
| Topological Polar Surface Area | 115.49 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 11 |
| Exact Mass | 620.2821 |
| Heavy Atoms | 45 |
| Complexity | 1776.8942 |
Chemical Identifiers
| CAS Number | 5979-33-9 |
|---|---|
| SMILES | CN(C)C1=CC=C(C=C1)C=[N+](C2=CC=CC=C2)C(CC3=CC=C(C=C3)C4C=CC(C=C4)(CN)CN)C5=CC(=CC=C5)S(=O)(=O)[O-] |
Product Overview
Einecs 227-787-5 (CAS 5979-33-9), with molecular formula C37H40N4O3S and molecular weight 620.28 g/mol. IUPAC: 3-[2-[4-[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-yl]phenyl]-1-[[4-(dimethylamino)phenyl]methylidene-phenylazaniumyl]ethyl]benzenesulfonate.
Chemical Property Profile of Einecs 227-787-5
Property Insights of Einecs 227-787-5
The XLogP value of 5.5172 indicates that Einecs 227-787-5 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 115.49 Ų falls within the moderate polarity range, balancing permeability and solubility for Einecs 227-787-5. Following Lipinski's Rule of Five, Einecs 227-787-5 has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Einecs 227-787-5?
The CAS number of Einecs 227-787-5 is 5979-33-9.
What is the molecular formula of Einecs 227-787-5?
The molecular formula of Einecs 227-787-5 is C37H40N4O3S.
What is the molecular weight of Einecs 227-787-5?
The molecular weight of Einecs 227-787-5 is 620.28 g/mol.
Where can I buy Einecs 227-787-5?
You can request a quote for Einecs 227-787-5 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Einecs 227-787-5?
Yes, KEHONG BIO provides custom synthesis services for Einecs 227-787-5 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.