1. Primary Information
| English name: | Brilliant Blue FCF |
| CAS No.: | 3844-45-9 |
| Molecular formula: | C37H34N2NA2O9S3 |
| Molecular weight: | 792.9 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=CC=C5S(=O)(=O)[O-].[Na+].[Na+] |
| Structural class: | |
| Other identifiers: |
acid blue 9 blue 4 blue no. 1 brilliant blue brilliant blue Al (3:1) salt |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 20mg | HPLC≥98% | 160 | 2-8℃ | in stock | - |
| Kehua Intelligence | 5ml | 1000μg/ml in H2O | 72 | 2-8℃ | in stock | - |
| Kehua Intelligence | 5ml | 500μg/ml in H2O | 48 | 2-8℃ | in stock | - |
| Kehua Intelligence | 5g | BR，85% | 32 | 2-8℃ | in stock | - |
| Kehua Intelligence | 25g | BR，85% | 44 | 2-8℃ | in stock | - |
| Kehua Intelligence | 100g | BR，85% | 116 | 2-8℃ | in stock | - |
| Kehua Intelligence | 500g | BR，85% | 400 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
disodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
4.2 InChI
InChI=1S/C37H36N2O9S3.2Na/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2
4.3 InChIKey
SGHZXLIDFTYFHQ-UHFFFAOYSA-L
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=CC=C5S(=O)(=O)[O-].[Na+].[Na+]
4.5 Isomeric SMILES
-
