Acid blue 100
TL;DR: Acid blue 100 (CAS 6513-26-4) is a chemical compound with molecular formula C39H48N3NaO7S2 and molecular weight 757.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
sodium 2-[N-butyl-4-[[4-[butyl(2-sulfonatoethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(4-ethoxyanilino)phenyl]methyl]anilino]ethanesulfonate
Also Known As: Acid blue 100, C.I. Acid Blue 100, C.I. Acid Blue 100, monosodium salt, 1-Butanaminium, N-(4-((4-(butyl(2-sulfoethyl)amino)phenyl)(4-((4-ethoxyphenyl)amino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-N-(2-sulfoethyl)-, inner salt, sodium salt (1:1), Hydrogen N-[4-[[4-[butyl(2-sulphonatoethyl)amino]phenyl][4-[(4-ethoxyphenyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]-N-(2-sulphonatoethyl)butylammonium, monosodium salt
| Molecular Formula | C39H48N3NaO7S2 |
|---|---|
| Molecular Weight | 757.28 g/mol |
| LogP | 3.7113 |
| Topological Polar Surface Area | 159.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 17 |
| Exact Mass | 757.28314 |
| Heavy Atoms | 52 |
| Complexity | 1280.0 |
Chemical Identifiers
| CAS Number | 6513-26-4 |
|---|---|
| SMILES | CCCCN(CCS(=O)(=O)[O-])C1=CC=C(C=C1)C(=C2C=CC(=[N+](CCCC)CCS(=O)(=O)[O-])C=C2)C3=CC=C(C=C3)NC4=CC=C(C=C4)OCC.[Na+] |
| InChIKey | NETSNTQRMHVIEK-UHFFFAOYSA-M |
Product Overview
Acid blue 100 (CAS 6513-26-4), with molecular formula C39H48N3NaO7S2 and molecular weight 757.28 g/mol. IUPAC: sodium 2-[N-butyl-4-[[4-[butyl(2-sulfonatoethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(4-ethoxyanilino)phenyl]methyl]anilino]ethanesulfonate.
Chemical Property Profile of Acid blue 100
Property Insights of Acid blue 100
The XLogP value of 3.7113 indicates that Acid blue 100 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 159.0 Ų indicates high polarity, suggesting Acid blue 100 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Acid blue 100 has 1 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Acid blue 100?
The CAS number of Acid blue 100 is 6513-26-4.
What is the molecular formula of Acid blue 100?
The molecular formula of Acid blue 100 is C39H48N3NaO7S2.
What is the molecular weight of Acid blue 100?
The molecular weight of Acid blue 100 is 757.28 g/mol.
Where can I buy Acid blue 100?
You can request a quote for Acid blue 100 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Acid blue 100?
Yes, KEHONG BIO provides custom synthesis services for Acid blue 100 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.