chempirical

2,2′-Azinobis(3-ethylbenzothiazoline-6-sulfonic acid) diammonium salt

C18H24N6O6S4CAS 30931-67-0548.67 g/mol

Open in Covalent MOL file
NNNSSOOOHNSSOOHONH3NH3
Sulfonic acid

Properties

Molecular formula
C18H24N6O6S4
Molar mass
548.67 g/mol
Exact mass
548.0640 Da
logP
2.99Crippen estimate
Polar surface area
213.3 Ų
H-bond donors / acceptors
4 / 10
Rotatable bonds
5

Identifiers

CAS number
30931-67-0
SMILES
CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21.N.N
InChIKey
OHDRQQURAXLVGJ-UHFFFAOYSA-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

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Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • 6-Benzothiazolesulfonic acid, 2,2′-(1,2-hydrazinediylidene)bis[3-ethyl-2,3-dihydro-, ammonium salt (1:2)
  • 6-Benzothiazolesulfonic acid, 2,2′-azinobis[3-ethyl-2,3-dihydro-, diammonium salt
  • 6-Benzothiazolinesulfonic acid, 3-ethyl-2-oxo-, azine, diammonium salt
  • Diammonium 2,2′-azinobis(3-ethyl-6-benzothiazolinesulfonate)
  • 2,2′-Azino-bis-(3-ethyl-benzthiazoline-6-sulfonate) diammonium salt
  • ABTS diammonium salt
  • 2,2′-Azinobis-(3-ethylbenzthiazoline-6-sulfonic acid) diammonium salt

Work with 2,2′-Azinobis(3-ethylbenzothiazoline-6-sulfonic acid) diammonium salt

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,6-Naphthalenedisulfonic acid581-75-935 % similar 4-Ethylbenzenesulfonic acid98-69-135 % similar 2,7-Naphthalenedisulfonic acid92-41-134 % similar 3-Amino-4-methylbenzenesulfonic acid618-03-132 % similar 4-Amino-3-methylbenzenesulfonic acid98-33-932 % similar Naphthalene-2-sulfonic acid120-18-332 % similar 3,4-Diaminobenzenesulfonic acid7474-78-432 % similar P-Toluenesulfonic acid104-15-431 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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