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Brilliant Blue R250

CAT: 0931-T19838-01Size: 10 gDry Ice: NoHazardous: No
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CAT#:0931-T19838-01Size:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
6104-59-2
Target
Others
Related Pathways
Others
Bioactivity
CBBR is an inhibitor of wild type and mutant alpha-synuclein aggregation. CBBR also a modulator of neurotoxicity.
Smiles
[Na+].CCOc1ccc(Nc2ccc(cc2)C(=C2C=CC(C=C2)=[N+](CC)Cc2cccc(c2)S([O-])(=O)=O)c2ccc(cc2)N(CC)Cc2cccc(c2)S([O-])(=O)=O)cc1
Molecular Formula
C45H45N3NaO7S2
Molecular Weight
826.97
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Coomassie Brilliant Blue R
CAS Number6104-59-2
PubChem CID61365
IUPAC Namesodium 3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-N-ethylanilino]methyl]benzenesulfonate
Molecular FormulaC45H44N3NaO7S2
Molecular Weight826.0
Topological Polar Surface Area159
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Heavy Atom Count58
Formal Charge0
Complexity1500
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=C(C=C5)NC6=CC=C(C=C6)OCC.[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);/q;+1/p-1
InChIKey
NKLPQNGYXWVELD-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Coomassie Brilliant Blue R
CAS: 6104-59-2
CID: 61365
Formula: C45H44N3NaO7S2
MW: 826.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight826.0
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Exact Mass825.25183738
Monoisotopic Mass825.25183738
Topological Polar Surface Area159 Ų
Heavy Atom Count58
Formal Charge0
Complexity1500
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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