Back to Search
Molecule
1,1′-Dimethyl-4,4′-Bipyridinium Methyl Sulfate (1:2)
CAS: 2074-50-2 · C13H17N2O4S+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2074-50-2
- Molecular Formula
- C13H17N2O4S+
- Molecular Mass
- 297.36 g/mol
Identifiers
CAS Registry Number
2074-50-2
SMILES
COS(=O)(=O)[O-].C[n+]1ccc(-c2cc[n+](C)cc2)cc1
InChI Key
UBXNVIKIDJFZPV-UHFFFAOYSA-M
InChI
InChI=1S/C12H14N2.CH4O4S/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;1-5-6(2,3)4/h3-10H,1-2H3;1H3,(H,2,3,4)/q+2;/p-1
Names and Synonyms
- 1,1′-Dimethyl-4,4′-Bipyridinium Methyl Sulfate (1:2) Synonym
- 4,4′-Bipyridinium, 1,1′-dimethyl-, methyl sulfate (1:2) Synonym
- 4,4′-Bipyridinium, 1,1′-dimethyl-, bis(methyl sulfate) Synonym
- 1,1′-Dimethyl-4,4′-bipyridinium bis(methyl sulfate) Synonym
- 1,1′-Dimethyl-4,4′-bipyridinium methyl sulfate (1:2) Synonym
- PP 910 Synonym
- 1,1′-Dimethyl-4,4′-bipyridylium dimethylsulfate Synonym
- 1,1′-Dimethyl-4,4′-dipyridinium dimethosulfate Synonym
- 1,1′-Dimethyl-4,4′-dipyridinium di(methyl sulfate) Synonym
- Gramoxone methyl sulfate Synonym
- Paraquat bis(methyl sulfate) Synonym
- Paraquat dimethyl sulphate Synonym
- Paraquat methosulfate Synonym
- Paraquat dimethosulfate Synonym
- Paraquat methyl sulfate Synonym
- Paraquat I Synonym
- 1,1′-Dimethyl-4,4′-bipyridinium dimethosulfate Synonym
- N,N′-Dimethyl-4,4′-bipyridinium methosulfate Synonym
- OK 621 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.36 g/mol | CAS Common Chemistry |
| 297.356 g/mol | RDKit | |
| 297.349 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)([O-])OC.C=1C=[N+](C=CC1C=2C=C[N+](=CC2)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2.CH4O4S/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;1-5-6(2,3)4/h3-10H,1-2H3;1H3,(H,2,3,4)/q+2;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=UBXNVIKIDJFZPV-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | 1,1′-Dimethyl-4,4′-bipyridinium methyl sulfate (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.19 Ų | RDKit |
| LogP | 0.09560000000000057 | RDKit |
| 0.0956 | RDKit | |
| Molar Refractivity | 70.93620000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 1 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 297.09035444409005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 297.36 g/mol. Edit any field — others recompute live.
