Basic information
- Standard 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+]- InChIKey
NKLPQNGYXWVELD-UHFFFAOYSA-M- Molecular formula
- C45H44N3NaO7S2
- Average molar mass
- 826 g/mol
- Monoisotopic mass
- 825.25183703
Names & identifiers
- Preferred name
- Coomassie Brilliant Blue R
- IUPAC
- sodium 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-N-ethylanilino]methyl]benzenesulfonate
Names & synonyms
6104-59-2Brilliant Blue RCOOMASSIE BRILLIANT BLUE RC.I. Acid Blue 83TKL1K0PT9AEriosin Brilliant Cyanine 6BCoomassie blue R 250EINECS 228-060-5DTXSID80910613COOMASSIE BRILLIANT BLUE R [MI]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)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
Show more names
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 saltBenzenemethanaminium, 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 saltBenzenemethanaminium, 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 saltHydrogen (4-(4-(p-ethoxyanilino)-4'-(ethyl(m-sulphonatobenzyl)amino)benzhydrylene)cyclohexa-2,5-dien-1-ylidene)(ethyl)(m-sulphonatobenzyl)ammonium, monosodium saltHydrogen [4-[4-(p-ethoxyanilino)-4'-[ethyl(m-sulphonatobenzyl)amino]benzhydrylene]cyclohexa-2,5-dien-1-ylidene](ethyl)(m-sulphonatobenzyl)ammonium, monosodium saltBenzenemethanaminium, 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)RefChem:578669DTXCID801339658
Database identifiers
- CAS
6104-59-2- PubChem CID
- 61365
- DTXSID
DTXSID80910613- ChEMBL
CHEMBL4279842- UNII
- TKL1K0PT9A
- EC Number
- 228-060-5
Properties
Computed structural properties
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 13
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,500
Experimental & physicochemical properties
Chemical ClassesDyes -> Di- and Triaryl Dyes
Physical DescriptionBlue crystals; [MSDSonline]
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 53.8% (28 of 52) of all reports.
Warning
H302 (15.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 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
Coomassie Brilliant Blue R: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin, eye, and respiratory tract irritant; [MSDSonline]
Hazard Classes and CategoriesEye Irrit. 2 (23.1%)
Chemistry & industry
Uses & manufacturing
UsesLaboratory reagent; [MSDSonline]
General Manufacturing InformationBenzenemethanaminium, 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): ACTIVE
Related reactions
2 records
Linked notes
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