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Diquat
CAS: 2764-72-9 | C12H12N2+2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2764-72-9
Molecular Formula:
C12H12N2+2
Molecular Mass:
184.24 g/mol
Names and Synonyms:
Diquat
Dipyrido[1,2-a:2′,1′-c]pyrazinediium, 6,7-dihydro-
Dipyrido[1,2-a:2′,1′-c]pyrazidiinium, 6,7-dihydro-
6,7-Dihydrodipyrido[1,2-a:2′,1′-c]pyrazinediium
9,10-Dihydro-8a,10a-diazoniaphenanthrene
Diquat
1,1′-Ethylene-2,2′-bipyridinium
2,2′-Bipyridinium, 1,1′-(1,2-ethanediyl)-
Diquat dication
Identifiers:
SMILES:
c1cc[n+]2c(c1)-c1cccc[n+]1CC2
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.24 g/mol | CAS Common Chemistry |
| 184.24199999999996 g/mol | RDKit | |
| 184.09895122417998 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 |
| Molar Refractivity | 52.26800000000003 | RDKit |
