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Acid blue 29

CAT: 0024-sc-214471ASize: 100 gDry Ice: NoHazardous: No
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CAT#:0024-sc-214471ASize:100 g
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CAS Number
5850-35-1

Chemical Information

Acid Blue 29

structure in first source

CAS Number5850-35-1
PubChem CID135436776
IUPAC Namedisodium;4-amino-5-hydroxy-3-[(3-nitrophenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonate
Molecular FormulaC22H14N6Na2O9S2
Molecular Weight616.5
Topological Polar Surface Area273
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count4
Heavy Atom Count41
Formal Charge0
Complexity1120
SMILES
C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC(=CC=C4)[N+](=O)[O-])N)O.[Na+].[Na+]
InChI
InChI=1S/C22H16N6O9S2.2Na/c23-19-18-12(10-17(39(35,36)37)21(22(18)29)27-24-13-5-2-1-3-6-13)9-16(38(32,33)34)20(19)26-25-14-7-4-8-15(11-14)28(30)31;;/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2
InChIKey
QCWPZYSLMIXIHM-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of Acid Blue 29
CAS: 5850-35-1
CID: 135436776
Formula: C22H14N6Na2O9S2
MW: 616.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight616.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count4
Exact Mass616.00590696
Monoisotopic Mass616.00590696
Topological Polar Surface Area273 Ų
Heavy Atom Count41
Formal Charge0
Complexity1120
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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