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Acid Blue 161

CAT: 0024-sc-214469Size: 25 gDry Ice: NoHazardous: No
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CAT#:0024-sc-214469Size:25 g
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CAS Number
12392-64-2

Chemical Information

Acid Blue 161

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CAS Number12392-64-2
PubChem CID44134493
IUPAC Namedisodium;chromium(3+);1-[(2-oxidonaphthalen-1-yl)diazenyl]-4-sulfonaphthalen-2-olate;3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
Molecular FormulaC40H23CrN4Na2O10S2
Molecular Weight881.7
Topological Polar Surface Area270
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count5
Heavy Atom Count59
Formal Charge0
Complexity1340
SMILES
C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C4=CC=CC=C43)S(=O)(=O)O)[O-])[O-].C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C4=CC=CC=C43)S(=O)(=O)[O-])[O-])[O-].[Na+].[Na+].[Cr+3]
InChI
InChI=1S/2C20H14N2O5S.Cr.2Na/c2*23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27;;;/h2*1-11,23-24H,(H,25,26,27);;;/q;;+3;2*+1/p-5
InChIKey
LCZPIYCNOWJWPQ-UHFFFAOYSA-I
Chemical Structure
2D Structure
2D structure of Acid Blue 161
CAS: 12392-64-2
CID: 44134493
Formula: C40H23CrN4Na2O10S2
MW: 881.7
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight881.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count5
Exact Mass881.005604
Monoisotopic Mass881.005604
Topological Polar Surface Area270 Ų
Heavy Atom Count59
Formal Charge0
Complexity1340
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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