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Methanaminium, N-[2-Chloro-3-(Dimethylamino)-2-Propen-1-Ylidene]-N-Methyl-, Hexafluorophosphate(1-) (1:1)
CAS: 249561-98-6 | C7H14ClF6N2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
249561-98-6
Molecular Formula:
C7H14ClF6N2P
Molecular Mass:
306.62 g/mol
Names and Synonyms:
Methanaminium, N-[2-Chloro-3-(Dimethylamino)-2-Propen-1-Ylidene]-N-Methyl-, Hexafluorophosphate(1-) (1:1)
Methanaminium, N-[2-chloro-3-(dimethylamino)-2-propen-1-ylidene]-N-methyl-, hexafluorophosphate(1-) (1:1)
Methanaminium, N-[2-chloro-3-(dimethylamino)-2-propenylidene]-N-methyl-, hexafluorophosphate(1-)
Identifiers:
SMILES:
CN(C)C=C(Cl)C=[N+](C)C.F[P-](F)(F)(F)(F)F
InChI:
InChI=1S/C7H14ClN2.F6P/c1-9(2)5-7(8)6-10(3)4;1-7(2,3,4,5)6/h5-6H,1-4H3;/q+1;-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 | 306.62 g/mol | CAS Common Chemistry |
| 306.61799999999994 g/mol | RDKit | |
| 306.048732078 g/mol | RDKit | |
| Canonical SMILES | [F-][P+5]([F-])([F-])([F-])([F-])[F-].ClC(=CN(C)C)C=[N+](C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H14ClN2.F6P/c1-9(2)5-7(8)6-10(3)4;1-7(2,3,4,5)6/h5-6H,1-4H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=PIUHAULDXSPPQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methanaminium, N-[2-chloro-3-(dimethylamino)-2-propen-1-ylidene]-N-methyl-, hexafluorophosphate(1-) (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 6.25 Ų | RDKit |
| LogP | 4.353500000000003 | RDKit |
| Molar Refractivity | 59.36340000000002 | RDKit |
