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Molecule
Brilliant Blue R
CAS: 6104-59-2 · C45H45N3NaO7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6104-59-2
- Molecular Formula
- C45H45N3NaO7S2
- Molecular Mass
- 826.99 g/mol
Identifiers
CAS Registry Number
6104-59-2
SMILES
CCOc1ccc(Nc2ccc(C(=C3C=CC(=[N+](CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3)cc2)cc1.[Na]
InChI Key
JBOQDMLEGVLYIP-UHFFFAOYSA-N
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);
Names and Synonyms
- Brilliant Blue R Common Name
- Kenanthrol Blue BT Synonym
- Benzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, sodium salt (1:1) Synonym
- C.I. Acid Blue 83 Synonym
- C.I. Acid Blue 83, monosodium salt Synonym
- Benzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, hydroxide, inner salt, monosodium salt Synonym
- Benzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, monosodium salt Synonym
- C.I. 42660 Synonym
- Acid Brilliant Cyanine 6B Synonym
- Acidine Sky Blue R Synonym
- Amacid Brilliant Cyanine 6B Synonym
- Benzyl Cyanine 6B Synonym
- Brilliant Acid Blue 6B Synonym
- Brilliant Acid Cyanine 6B Synonym
- Brilliant Indocyanine 6BA-CF Synonym
- Coomassie Brilliant Blue R Synonym
- Coriacide Blue 2R Synonym
- Eriosin Brilliant Cyanine 6B Synonym
- Fenazo Blue XXFB Synonym
- Folan Blue 6B Synonym
- Impero Azure 6B Synonym
- Optanol Cyanine 6B Synonym
- Polycor Blue R Synonym
- Sapphire EMB Synonym
- Sumitomo Brilliant Indocyanine 6B Synonym
- Supranol Cyanine 6B Synonym
- Xylene Brilliant Cyanine 6B Synonym
- Acid Blue 83 Synonym
- Acid Brilliant Blue Synonym
- Solar Cyanine 6B Synonym
- Coomassie Blue R 250 Synonym
- Coomassie Blue R Synonym
- Brilliant Indocyanine 6B Synonym
- Brilliant Blue R Synonym
- Serva Blue R 250 Synonym
- Kayanol Cyanine 6B Synonym
- Acid bright blue Synonym
- Chuganol Blue 6B Synonym
- Acid Brilliant Blue 6B Synonym
- Brilliant Blue R 250 Synonym
- Coomassie Brilliant Blue R 250 Synonym
- Brilliant Cyanine 6B Synonym
- Weak Acid Brilliant Blue 6B Synonym
- Kenacid Blue R Synonym
- Airedale Blue RF Synonym
- Anadurm Cyanine A 6B Synonym
- Triacid Fast Cyanine 6B Synonym
- Concorde Leather Blue 6BG Synonym
- Conacid Blue MC Synonym
- Lerui Acid Brilliant Blue 6B Synonym
- Concorde Acid Cyanine L 6B Synonym
- Milling Brilliant Blue 2BR Synonym
- Acid Blue 6B 4065 Synonym
- Acid Blue 6B Synonym
- Concorde Acid Brilliant Blue L-BR Synonym
- Acid Brilliant Blue 6B4065 Synonym
- Polar Blue 6B Synonym
- Brilliant Blue 6B Synonym
- Triacor Blue 6BR Synonym
- Vicoacid Blue 83 Synonym
- Dycosweak Acid Brilliant Blue 6B Synonym
- Best Acid Brilliant Cyanine 6B Synonym
- Sandolan Cyanine N 6B Synonym
- Colocid Brilliant Blue 6B Synonym
- Simacid Blue R 350 Synonym
- CBB-R 250 Synonym
- Coomassie Brilliant Blue R 350 Synonym
- Sella Fast Blue BBN Synonym
- Coomassie R 250 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 826.99 g/mol | CAS Common Chemistry |
| 826.9930000000002 g/mol | RDKit | |
| 826.993 g/mol | RDKit | |
| 827.987 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)([O-])C=1C=CC=C(C1)C[N+](=C2C=CC(C=C2)=C(C3=CC=C(C=C3)NC4=CC=C(OCC)C=C4)C5=CC=C(C=C5)N(CC6=CC=CC(=C6)S(=O)(=O)O)CC)CC | CAS Common Chemistry |
| 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); | CAS Common Chemistry |
| InChI Key | InChIKey=JBOQDMLEGVLYIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Brilliant Blue R | CAS Common Chemistry |
| Heavy Atom Count | 58 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 139.07999999999998 Ų | RDKit |
| 139.08 Ų | RDKit | |
| LogP | 8.22690000000001 | RDKit |
| 8.2269 | RDKit | |
| 7.82 | chempirical lib | |
| Molar Refractivity | 230.73189999999943 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1778 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 826.2596620600001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 826.99 g/mol. Edit any field — others recompute live.
