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Thiazole yellow G

CAT: 0024-sc-215968ASize: 25 gDry Ice: NoHazardous: No
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CAT#:0024-sc-215968ASize:25 g
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CAS Number
1829-00-1

Chemical Information

Titan Yellow

RN given refers to di-Na salt

CAS Number1829-00-1
PubChem CID156592428
Molecular FormulaC28H21N5NaO6S4
Molecular Weight674.8
Topological Polar Surface Area245
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count44
Formal Charge0
Complexity1210
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NN=NC4=CC=C(C=C4)C5=NC6=C(S5)C(=C(C=C6)C)S(=O)(=O)O)S(=O)(=O)O.[Na]
InChI
InChI=1S/C28H21N5O6S4.Na/c1-15-3-13-21-23(25(15)42(34,35)36)40-27(29-21)17-5-9-19(10-6-17)31-33-32-20-11-7-18(8-12-20)28-30-22-14-4-16(2)26(24(22)41-28)43(37,38)39;/h3-14H,1-2H3,(H,31,32)(H,34,35,36)(H,37,38,39);
InChIKey
IUHWSFJADUMIGG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Titan Yellow
CAS: 1829-00-1
CID: 156592428
Formula: C28H21N5NaO6S4
MW: 674.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight674.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass674.02723738
Monoisotopic Mass674.02723738
Topological Polar Surface Area245 Ų
Heavy Atom Count44
Formal Charge0
Complexity1210
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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