Brilliant Blue R
TL;DR: Brilliant Blue R (CAS 106953-22-4) is a chemical compound with molecular formula C45H46N3O7S2+ and molecular weight 804.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
Also Known As: Brilliant Blue R, N-[4-[[4-(4-Ethoxyphenylamino)phenyl][4-[ethyl(3-sulfobenzyl)amino]phenyl]methylene]-2,5-cyclohexadiene-1-ylidene]-N-ethyl-3-sulfobenzenemethanaminium, [4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium, 4-{[4-(4-Ethoxyanilino)phenyl](4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)methylidene}-N-ethyl-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium, Hydrogen (4-((4-((4-ethoxyphenyl)amino)phenyl)(4-(ethyl(3-sulphonatobenzyl)amino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)(ethyl)(3-sulphonatobenzyl)ammonium
| Molecular Formula | C45H46N3O7S2+ |
|---|---|
| Molecular Weight | 804.28 g/mol |
| LogP | 7.9 |
| Topological Polar Surface Area | 153.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 15 |
| Exact Mass | 804.2777 |
| Heavy Atoms | 57 |
| Complexity | 1530.0 |
Chemical Identifiers
| CAS Number | 106953-22-4 |
|---|---|
| SMILES | CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=C(C=C5)NC6=CC=C(C=C6)OCC |
| InChIKey | PLVPREXUKUFADG-UHFFFAOYSA-O |
Product Overview
Brilliant Blue R (CAS 106953-22-4), with molecular formula C45H46N3O7S2+ and molecular weight 804.28 g/mol. IUPAC: [4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium.
Chemical Property Profile of Brilliant Blue R
Property Insights of Brilliant Blue R
The XLogP value of 7.9 indicates that Brilliant Blue R is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 153.0 Ų indicates high polarity, suggesting Brilliant Blue R may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Brilliant Blue R has 3 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 Brilliant Blue R?
The CAS number of Brilliant Blue R is 106953-22-4.
What is the molecular formula of Brilliant Blue R?
The molecular formula of Brilliant Blue R is C45H46N3O7S2+.
What is the molecular weight of Brilliant Blue R?
The molecular weight of Brilliant Blue R is 804.28 g/mol.
Where can I buy Brilliant Blue R?
You can request a quote for Brilliant Blue R directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Brilliant Blue R?
Yes, KEHONG BIO provides custom synthesis services for Brilliant Blue R and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.