Back to Search
Brilliant Blue R
CAS: 6104-59-2 | C45H45N3NaO7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6104-59-2
Molecular Formula:
C45H45N3NaO7S2
Molecular Weight:
826.9930000000002 g/mol
Names and Synonyms:
Brilliant Blue R
Common Name
Coomassie R 250
Synonym
Sella Fast Blue BBN
Synonym
Coomassie Brilliant Blue R 350
Synonym
CBB-R 250
Synonym
Simacid Blue R 350
Synonym
Colocid Brilliant Blue 6B
Synonym
Sandolan Cyanine N 6B
Synonym
Best Acid Brilliant Cyanine 6B
Synonym
Dycosweak Acid Brilliant Blue 6B
Synonym
Vicoacid Blue 83
Synonym
Triacor Blue 6BR
Synonym
Brilliant Blue 6B
Synonym
Polar Blue 6B
Synonym
Acid Brilliant Blue 6B4065
Synonym
Concorde Acid Brilliant Blue L-BR
Synonym
Acid Blue 6B
Synonym
Acid Blue 6B 4065
Synonym
Milling Brilliant Blue 2BR
Synonym
Concorde Acid Cyanine L 6B
Synonym
Lerui Acid Brilliant Blue 6B
Synonym
Conacid Blue MC
Synonym
Concorde Leather Blue 6BG
Synonym
Triacid Fast Cyanine 6B
Synonym
Anadurm Cyanine A 6B
Synonym
Airedale Blue RF
Synonym
Kenacid Blue R
Synonym
Weak Acid Brilliant Blue 6B
Synonym
Brilliant Cyanine 6B
Synonym
Coomassie Brilliant Blue R 250
Synonym
Brilliant Blue R 250
Synonym
Acid Brilliant Blue 6B
Synonym
Chuganol Blue 6B
Synonym
Acid bright blue
Synonym
Kayanol Cyanine 6B
Synonym
Serva Blue R 250
Synonym
Brilliant Blue R
Synonym
Brilliant Indocyanine 6B
Synonym
Coomassie Blue R
Synonym
Coomassie Blue R 250
Synonym
Solar Cyanine 6B
Synonym
Acid Brilliant Blue
Synonym
Acid Blue 83
Synonym
Xylene Brilliant Cyanine 6B
Synonym
Supranol Cyanine 6B
Synonym
Sumitomo Brilliant Indocyanine 6B
Synonym
Sapphire EMB
Synonym
Polycor Blue R
Synonym
Optanol Cyanine 6B
Synonym
Impero Azure 6B
Synonym
Folan Blue 6B
Synonym
Fenazo Blue XXFB
Synonym
Eriosin Brilliant Cyanine 6B
Synonym
Coriacide Blue 2R
Synonym
Coomassie Brilliant Blue R
Synonym
Brilliant Indocyanine 6BA-CF
Synonym
Brilliant Acid Cyanine 6B
Synonym
Brilliant Acid Blue 6B
Synonym
Benzyl Cyanine 6B
Synonym
Amacid Brilliant Cyanine 6B
Synonym
Acidine Sky Blue R
Synonym
Acid Brilliant Cyanine 6B
Synonym
C.I. 42660
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
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
C.I. Acid Blue 83, monosodium salt
Synonym
C.I. Acid Blue 83
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
Kenanthrol Blue BT
Synonym
Identifiers:
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:
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);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 826.99 g/mol | Legacy Database |
| cas-canonical-smile | [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 None | Legacy Database |
| cas-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); None | Legacy Database |
| cas-inchi-key | InChIKey=JBOQDMLEGVLYIP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Brilliant Blue R None | Legacy Database |
| LogP | 8.22690000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 826.9930000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 826.2596620600001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 58 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 8 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 15 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 5 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 139.07999999999998 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 230.73189999999943 | RDKit |