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Allura Red AC

CAT: 0127-BUP17249-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP17249-01Size:100 mg
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CAS Number
25956-17-6
Synonyms
Allura Red, CI 16035, FD&C RED NO. 40
Purity
=98%
Smiles
O=S([O-])(C1=CC=C2C(C=CC(O)=C2/N=N/C3=C(OC)C=C(S(=O)([O-])=O)C(C)=C3)=C1)=O.[Na+].[Na+]

Chemical Information

E129

Allura red AC is a naphthalenesulfonic acid.

CAS Number25956-17-6
PubChem CID33258
IUPAC Namedisodium;6-hydroxy-5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
Molecular FormulaC18H14N2Na2O8S2
Molecular Weight496.4
Topological Polar Surface Area185
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity809
SMILES
CC1=CC(=C(C=C1S(=O)(=O)[O-])OC)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O.[Na+].[Na+]
InChI
InChI=1S/C18H16N2O8S2.2Na/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
InChIKey
CEZCCHQBSQPRMU-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of E129
CAS: 25956-17-6
CID: 33258
Formula: C18H14N2Na2O8S2
MW: 496.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight496.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Exact Mass495.99869632
Monoisotopic Mass495.99869632
Topological Polar Surface Area185 Ų
Heavy Atom Count32
Formal Charge0
Complexity809
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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