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C.I. Acid brown 75

CAT: 0931-T85940-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T85940-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
6637-87-2
Target
Others
Related Pathways
Others
Bioactivity
C.I. Acid Brown 75, an acidic brown dye, can be adsorbed and removed by bentone clay.
Smiles
OC(C(/N=N/C1=CC=C(C=C1)[N+]([O-])=O)=C(C(/N=N/C2=C(C([N+]([O-])=O)=CC([N+]([O-])=O)=C2)O)=C3)O)=C3/N=N/C4=CC(S(=O)([O-])=O)=CC5=C4C(O)=CC(S(=O)([O-])=O)=C5.[Na+].[Na+]
Molecular Formula
C28H15N9Na2O16S2
Molecular Weight
843.58
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Disodium 4-((2,4-dihydroxy-5-((2-hydroxy-3,5-dinitrophenyl)azo)-3-((4-nitrophenyl)azo)phenyl)azo)-5-hydroxynaphthalene-2,7-disulphonate

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CAS Number6637-87-2
PubChem CID16131135
IUPAC Namedisodium;4-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate
Molecular FormulaC28H15N9Na2O16S2
Molecular Weight843.6
Topological Polar Surface Area424
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count22
Rotatable Bond Count6
Heavy Atom Count57
Formal Charge0
Complexity1690
SMILES
C1=CC(=CC=C1N=NC2=C(C(=CC(=C2O)N=NC3=C4C(=CC(=C3)S(=O)(=O)[O-])C=C(C=C4O)S(=O)(=O)[O-])N=NC5=C(C(=CC(=C5)[N+](=O)[O-])[N+](=O)[O-])O)O)[N+](=O)[O-].[Na+].[Na+]
InChI
InChI=1S/C28H17N9O16S2.2Na/c38-23-10-17(55(51,52)53)6-12-5-16(54(48,49)50)9-18(24(12)23)30-32-20-11-21(33-31-19-7-15(36(44)45)8-22(26(19)39)37(46)47)28(41)25(27(20)40)34-29-13-1-3-14(4-2-13)35(42)43;;/h1-11,38-41H,(H,48,49,50)(H,51,52,53);;/q;2*+1/p-2
InChIKey
SKCQDFLBBMGDPT-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of Disodium 4-((2,4-dihydroxy-5-((2-hydroxy-3,5-dinitrophenyl)azo)-3-((4-nitrophenyl)azo)phenyl)azo)-5-hydroxynaphthalene-2,7-disulphonate
CAS: 6637-87-2
CID: 16131135
Formula: C28H15N9Na2O16S2
MW: 843.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight843.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count22
Rotatable Bond Count6
Exact Mass842.98735634
Monoisotopic Mass842.98735634
Topological Polar Surface Area424 Ų
Heavy Atom Count57
Formal Charge0
Complexity1690
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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