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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
Coomassie R 250
Sella Fast Blue BBN
Coomassie Brilliant Blue R 350
CBB-R 250
Simacid Blue R 350
Colocid Brilliant Blue 6B
Sandolan Cyanine N 6B
Best Acid Brilliant Cyanine 6B
Dycosweak Acid Brilliant Blue 6B
Vicoacid Blue 83
Triacor Blue 6BR
Brilliant Blue 6B
Polar Blue 6B
Acid Brilliant Blue 6B4065
Concorde Acid Brilliant Blue L-BR
Acid Blue 6B
Acid Blue 6B 4065
Milling Brilliant Blue 2BR
Concorde Acid Cyanine L 6B
Lerui Acid Brilliant Blue 6B
Conacid Blue MC
Concorde Leather Blue 6BG
Triacid Fast Cyanine 6B
Anadurm Cyanine A 6B
Airedale Blue RF
Kenacid Blue R
Weak Acid Brilliant Blue 6B
Brilliant Cyanine 6B
Coomassie Brilliant Blue R 250
Brilliant Blue R 250
Acid Brilliant Blue 6B
Chuganol Blue 6B
Acid bright blue
Kayanol Cyanine 6B
Serva Blue R 250
Brilliant Blue R
Brilliant Indocyanine 6B
Coomassie Blue R
Coomassie Blue R 250
Solar Cyanine 6B
Acid Brilliant Blue
Acid Blue 83
Xylene Brilliant Cyanine 6B
Supranol Cyanine 6B
Sumitomo Brilliant Indocyanine 6B
Sapphire EMB
Polycor Blue R
Optanol Cyanine 6B
Impero Azure 6B
Folan Blue 6B
Fenazo Blue XXFB
Eriosin Brilliant Cyanine 6B
Coriacide Blue 2R
Coomassie Brilliant Blue R
Brilliant Indocyanine 6BA-CF
Brilliant Acid Cyanine 6B
Brilliant Acid Blue 6B
Benzyl Cyanine 6B
Amacid Brilliant Cyanine 6B
Acidine Sky Blue R
Acid Brilliant Cyanine 6B
C.I. 42660
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
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
C.I. Acid Blue 83, monosodium salt
C.I. Acid Blue 83
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)
Kenanthrol Blue BT
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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 8.22690000000001 | RDKit |
| 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 230.73189999999943 | RDKit |
