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Molecule
Diquat
CAS: 2764-72-9 · C12H12N2+2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2764-72-9
- Molecular Formula
- C12H12N2+2
- Molecular Mass
- 184.24 g/mol
Identifiers
CAS Registry Number
2764-72-9
SMILES
c1cc[n+]2c(c1)-c1cccc[n+]1CC2
InChI Key
SYJFEGQWDCRVNX-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2
Names and Synonyms
- Diquat Common Name
- Dipyrido[1,2-a:2′,1′-c]pyrazinediium, 6,7-dihydro- Synonym
- Dipyrido[1,2-a:2′,1′-c]pyrazidiinium, 6,7-dihydro- Synonym
- 6,7-Dihydrodipyrido[1,2-a:2′,1′-c]pyrazinediium Synonym
- 9,10-Dihydro-8a,10a-diazoniaphenanthrene Synonym
- Diquat Synonym
- 1,1′-Ethylene-2,2′-bipyridinium Synonym
- 2,2′-Bipyridinium, 1,1′-(1,2-ethanediyl)- Synonym
- Diquat dication Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.24 g/mol | CAS Common Chemistry |
| 184.24199999999996 g/mol | RDKit | |
| 184.242 g/mol | RDKit | |
| Canonical SMILES | C=1C=C[N+]2=C(C1)C=3C=CC=C[N+]3CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2 | CAS Common Chemistry |
| InChI Key | InChIKey=SYJFEGQWDCRVNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diquat | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 7.76 Ų | RDKit |
| LogP | 0.9421999999999999 | RDKit |
| 0.9422 | RDKit | |
| Molar Refractivity | 52.26800000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 2 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 184.09895122417998 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.
External Resources
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MW = 184.24 g/mol. Edit any field — others recompute live.
