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Acid blue 113

CAT: 0024-sc-214467Size: 50 gDry Ice: NoHazardous: No
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CAT#:0024-sc-214467Size:50 g
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CAS Number
3351-05-1

Chemical Information

Acid Blue 113
CAS Number3351-05-1
PubChem CID18776
IUPAC Namedisodium;8-anilino-5-[[4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate
Molecular FormulaC32H21N5Na2O6S2
Molecular Weight681.7
Topological Polar Surface Area193
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count47
Formal Charge0
Complexity1230
SMILES
C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC(=CC=C6)S(=O)(=O)[O-])C=CC=C3S(=O)(=O)[O-].[Na+].[Na+]
InChI
InChI=1S/C32H23N5O6S2.2Na/c38-44(39,40)23-11-6-10-22(20-23)34-35-27-16-17-28(25-13-5-4-12-24(25)27)36-37-29-18-19-30(33-21-8-2-1-3-9-21)32-26(29)14-7-15-31(32)45(41,42)43;;/h1-20,33H,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2
InChIKey
XPRMZBUQQMPKCR-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of Acid Blue 113
CAS: 3351-05-1
CID: 18776
Formula: C32H21N5Na2O6S2
MW: 681.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight681.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass681.07286432
Monoisotopic Mass681.07286432
Topological Polar Surface Area193 Ų
Heavy Atom Count47
Formal Charge0
Complexity1230
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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