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Molecule
Difenzoquat
CAS: 49866-87-7 · C17H17N2+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 49866-87-7
- Molecular Formula
- C17H17N2+
- Molecular Mass
- 249.34 g/mol
Identifiers
CAS Registry Number
49866-87-7
SMILES
Cn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C
InChI Key
LBGPXIPGGRQBJW-UHFFFAOYSA-N
InChI
InChI=1S/C17H17N2/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15/h3-13H,1-2H3/q+1
Names and Synonyms
- Difenzoquat Common Name
- 1H-Pyrazolium, 1,2-dimethyl-3,5-diphenyl- Synonym
- 1,2-Dimethyl-3,5-diphenyl-1H-pyrazolium Synonym
- Difenzoquat Synonym
- Avenge CP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.34 g/mol | CAS Common Chemistry |
| 249.337 g/mol | RDKit | |
| 250.345 g/mol | chempirical lib | |
| Canonical SMILES | C=1C=CC(=CC1)C2=CC(C=3C=CC=CC3)=[N+](N2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H17N2/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15/h3-13H,1-2H3/q+1 | CAS Common Chemistry |
| InChI Key | InChIKey=LBGPXIPGGRQBJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Difenzoquat | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 8.809999999999999 Ų | RDKit |
| 8.81 Ų | RDKit | |
| LogP | 3.183600000000002 | RDKit |
| 3.1836 | RDKit | |
| 2.87 | chempirical lib | |
| Molar Refractivity | 77.46100000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 1 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 249.13862496408998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 249.34 g/mol. Edit any field — others recompute live.
