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Acid Blue 92

CAT: 0024-sc-215891Size: 5 gDry Ice: NoHazardous: No
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CAT#:0024-sc-215891Size:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3861-73-2

Chemical Information

Acid Blue 92

structure in first source

CAS Number3861-73-2
PubChem CID24186254
Molecular FormulaC26H19N3NaO10S3
Molecular Weight652.6
Topological Polar Surface Area245
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count43
Formal Charge0
Complexity1300
SMILES
C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C=C5O)S(=O)(=O)O)C=CC=C3S(=O)(=O)O.[Na]
InChI
InChI=1S/C26H19N3O10S3.Na/c30-23-14-18(41(34,35)36)12-15-11-17(40(31,32)33)13-22(25(15)23)29-28-20-9-10-21(27-16-5-2-1-3-6-16)26-19(20)7-4-8-24(26)42(37,38)39;/h1-14,27,30H,(H,31,32,33)(H,34,35,36)(H,37,38,39);
InChIKey
OIGCDJDTHOEGAB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Acid Blue 92
CAS: 3861-73-2
CID: 24186254
Formula: C26H19N3NaO10S3
MW: 652.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight652.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass652.01302661
Monoisotopic Mass652.01302661
Topological Polar Surface Area245 Ų
Heavy Atom Count43
Formal Charge0
Complexity1300
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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