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Evans Blue 85% For Synthesis

CAT: 1507-01200 00005Size: 5 mgDry Ice: NoHazardous: No
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CAS Number
314-13-6

Chemical Information

C.I. Direct Blue 53

Evans blue is an organic sodium salt that is the tetrasodium salt of 6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonate). It is sometimes used as a counterstain, especially in fluorescent methods to suppress background autofluorescence. It has a role as a sodium channel blocker, a teratogenic agent, a fluorochrome and a histological dye. It contains an Evans blue(4-).

CAS Number314-13-6
PubChem CID9409
IUPAC Nametetrasodium;4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate
Molecular FormulaC34H24N6Na4O14S4
Molecular Weight960.8
Topological Polar Surface Area404
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count20
Rotatable Bond Count5
Heavy Atom Count62
Formal Charge0
Complexity1790
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4
InChIKey
ATNOAWAQFYGAOY-UHFFFAOYSA-J
Chemical Structure
2D Structure
2D structure of C.I. Direct Blue 53
CAS: 314-13-6
CID: 9409
Formula: C34H24N6Na4O14S4
MW: 960.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight960.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count20
Rotatable Bond Count5
Exact Mass959.9824113
Monoisotopic Mass959.9824113
Topological Polar Surface Area404 Ų
Heavy Atom Count62
Formal Charge0
Complexity1790
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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MBS575572Evans blue

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