1. Primary Information
| English name: | Brilliant Blue R |
| CAS No.: | 6104-59-2 |
| Molecular formula: | C45H44N3NAO7S2 |
| Molecular weight: | 826.0 g/mol |
| 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.[Na+] |
| Structural class: | |
| Other identifiers: |
Coomassie blue R 250 Coomassie brilliant blue R |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 10g | 高纯，65% | 40 | RT | in stock | - |
| Kehua Intelligence | 25g | 高纯，65% | 80 | RT | in stock | - |
| Kehua Intelligence | 100g | 高纯，65% | 192 | RT | in stock | - |
| Kehua Intelligence | 500g | 高纯，65% | 800 | RT | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
sodium;3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-N-ethylanilino]methyl]benzenesulfonate
4.2 InChI
InChI=1S/C45H45N3O7S2.Na/c1-4-47(31-33-9-7-11-43(29-33)56(49,50)51)40-23-15-36(16-24-40)45(35-13-19-38(20-14-35)46-39-21-27-42(28-22-39)55-6-3)37-17-25-41(26-18-37)48(5-2)32-34-10-8-12-44(30-34)57(52,53)54;/h7-30H,4-6,31-32H2,1-3H3,(H2,49,50,51,52,53,54);/q;+1/p-1
4.3 InChIKey
NKLPQNGYXWVELD-UHFFFAOYSA-M
4.4 Canonical 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.[Na+]
4.5 Isomeric SMILES
-
