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Molecule
2,2′-Azinobis(3-Ethylbenzothiazoline-6-Sulfonic Acid) Diammonium Salt
CAS: 30931-67-0 · C18H24N6O6S4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 30931-67-0
- Molecular Formula
- C18H24N6O6S4
- Molecular Mass
- 548.69 g/mol
Identifiers
CAS Registry Number
30931-67-0
SMILES
CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21.N.N
InChI Key
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
Names and Synonyms
- 2,2′-Azinobis(3-Ethylbenzothiazoline-6-Sulfonic Acid) Diammonium Salt Synonym
- 6-Benzothiazolesulfonic acid, 2,2′-(1,2-hydrazinediylidene)bis[3-ethyl-2,3-dihydro-, ammonium salt (1:2) Synonym
- 6-Benzothiazolesulfonic acid, 2,2′-azinobis[3-ethyl-2,3-dihydro-, diammonium salt Synonym
- 6-Benzothiazolinesulfonic acid, 3-ethyl-2-oxo-, azine, diammonium salt Synonym
- Diammonium 2,2′-azinobis(3-ethyl-6-benzothiazolinesulfonate) Synonym
- 2,2′-Azinobis(3-ethylbenzothiazoline-6-sulfonic acid) diammonium salt Synonym
- 2,2′-Azino-bis-(3-ethyl-benzthiazoline-6-sulfonate) diammonium salt Synonym
- ABTS diammonium salt Synonym
- 2,2′-Azinobis-(3-ethylbenzthiazoline-6-sulfonic acid) diammonium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 548.69 g/mol | CAS Common Chemistry |
| 548.6940000000001 g/mol | RDKit | |
| 548.694 g/mol | RDKit | |
| 551.444 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C2C(SC(=NN=C3SC4=CC(=CC=C4N3CC)S(=O)(=O)O)N2CC)=C1.N | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=OHDRQQURAXLVGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2′-Azinobis(3-ethylbenzothiazoline-6-sulfonic acid) diammonium salt | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| 10 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 213.31999999999996 Ų | RDKit |
| 213.32 Ų | RDKit | |
| LogP | 2.9927999999999995 | RDKit |
| 2.9928 | RDKit | |
| Molar Refractivity | 131.77740000000009 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 548.064016488 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 548.69 g/mol. Edit any field — others recompute live.
