Brilliant Blue R
TL;DR: Brilliant Blue R (CAS 106953-22-4) is a chemical compound with molecular formula C45H46N3O7S2+ and molecular weight 804.2777 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
[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
Technical Specifications
| Molecular Formula | C45H46N3O7S2+ |
| Molecular Weight | 804.2777 g/mol |
| XLogP | 7.9 |
| Topological Polar Surface Area (TPSA) | 153.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 15 |
| Exact Mass | 804.2777 Da |
| Heavy Atoms | 57 |
| Complexity | 1530.0 |
| 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 |
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
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 804.2777 g/mol.
Where can I buy Brilliant Blue R?
You can request a quote for Brilliant Blue R directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Brilliant Blue R?
Yes, CoreyChem provides custom synthesis services for Brilliant Blue R and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.