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Brilliant Blue FCF

CAT: 0957-E7158Size: 1 gDry Ice: YesHazardous: No
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Description
Brilliant Blue FCF is an aromatic hydrocarbon, a synthetic dye produced from petroleum and used as a colorant for food and other substances. The solution has a maximum absorption at 628 nm.
CAS Number
3844-45-9
Synonyms
Acid Blue 9, FD&C Blue No. 1, E133
Storage Conditions
3 years-20°C powder 2 years-80°C in solvent

Chemical Information

FD&C Blue No. 1

Brilliant Blue is an organic molecular entity.

CAS Number3844-45-9
PubChem CID19700
IUPAC Namedisodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
Molecular FormulaC37H34N2Na2O9S3
Molecular Weight792.9
Topological Polar Surface Area203
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count53
Formal Charge0
Complexity1510
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=CC=C5S(=O)(=O)[O-].[Na+].[Na+]
InChI
InChI=1S/C37H36N2O9S3.2Na/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2
InChIKey
SGHZXLIDFTYFHQ-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of FD&C Blue No. 1
CAS: 3844-45-9
CID: 19700
Formula: C37H34N2Na2O9S3
MW: 792.9
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight792.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass792.12218275
Monoisotopic Mass792.12218275
Topological Polar Surface Area203 Ų
Heavy Atom Count53
Formal Charge0
Complexity1510
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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