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Acid Blue 80

CAT: 0862-GT9286-25gSize: 25 gDry Ice: NoHazardous: No
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CAT#:0862-GT9286-25gSize:25 g
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CAS Number
4474-24-2
EC Number
224-748-4
MDL Number
MFCD00001192
HS Code
32041200
Molecular Formula
C32H28N2Na2O8S2
Molecular Weight
678.68
Storage Conditions
+20°C
Hazardous Class
Not hazardous

Chemical Information

Acid Blue 80

structure in first source

CAS Number4474-24-2
PubChem CID20551
IUPAC Namedisodium;3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-sulfonatoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate
Molecular FormulaC32H28N2Na2O8S2
Molecular Weight678.7
Topological Polar Surface Area189
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count46
Formal Charge0
Complexity1180
SMILES
CC1=CC(=C(C(=C1NC2=C3C(=C(C=C2)NC4=C(C(=C(C=C4C)C)S(=O)(=O)[O-])C)C(=O)C5=CC=CC=C5C3=O)C)S(=O)(=O)[O-])C.[Na+].[Na+]
InChI
InChI=1S/C32H30N2O8S2.2Na/c1-15-13-17(3)31(43(37,38)39)19(5)27(15)33-23-11-12-24(26-25(23)29(35)21-9-7-8-10-22(21)30(26)36)34-28-16(2)14-18(4)32(20(28)6)44(40,41)42;;/h7-14,33-34H,1-6H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2
InChIKey
UHXQPQCJDDSMCB-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of Acid Blue 80
CAS: 4474-24-2
CID: 20551
Formula: C32H28N2Na2O8S2
MW: 678.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight678.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass678.10824677
Monoisotopic Mass678.10824677
Topological Polar Surface Area189 Ų
Heavy Atom Count46
Formal Charge0
Complexity1180
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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