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2,2'-Azino-bis (3-ethylbenzothiazoline-6-sulfonic acid) diammonium salt

CAT: 0024-sc-251817ASize: 5 gDry Ice: NoHazardous: No
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CAT#:0024-sc-251817ASize:5 g
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CAS Number
30931-67-0

Chemical Information

ABTS diammonium salt

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CAS Number30931-67-0
PubChem CID16240279
IUPAC Nameazane;(2Z)-3-ethyl-2-[(Z)-(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid
Molecular FormulaC18H24N6O6S4
Molecular Weight548.7
Topological Polar Surface Area209
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity910
SMILES
CCN1/C(=N/N=C/2\SC3=C(N2CC)C=CC(=C3)S(=O)(=O)O)/SC4=C1C=CC(=C4)S(=O)(=O)O.N.N
InChI
InChI=1S/C18H18N4O6S4.2H3N/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18;;/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28);2*1H3/b19-17-,20-18-;;
InChIKey
OHDRQQURAXLVGJ-AXMZSLBLSA-N
Chemical Structure
2D Structure
2D structure of ABTS diammonium salt
CAS: 30931-67-0
CID: 16240279
Formula: C18H24N6O6S4
MW: 548.7
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight548.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass548.06401720
Monoisotopic Mass548.06401720
Topological Polar Surface Area209 Ų
Heavy Atom Count34
Formal Charge0
Complexity910
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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