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Molecule
Methanaminium, (Dimethylamino)[(1,3,3A,4,7,7A-Hexahydro-1,3-Dioxo-4,7-Methano-2H-Isoindol-2-Yl)Oxy]Dimethyl-, Hexafluorophosphate(1-) (1:1)
CAS: 208462-94-6 · C14H20F6N3O3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 208462-94-6
- Molecular Formula
- C14H20F6N3O3P
- Molecular Mass
- 423.29 g/mol
Identifiers
CAS Registry Number
208462-94-6
SMILES
CN(C)C(=[O+]N1C(=O)C2C3C=CC(C3)C2C1=O)N(C)C.F[P-](F)(F)(F)(F)F
InChI Key
GOTDTGXRAJEDHP-UHFFFAOYSA-N
InChI
InChI=1S/C14H20N3O3.F6P/c1-15(2)14(16(3)4)20-17-12(18)10-8-5-6-9(7-8)11(10)13(17)19;1-7(2,3,4,5)6/h5-6,8-11H,7H2,1-4H3;/q+1;-1
Names and Synonyms
- Methanaminium, (Dimethylamino)[(1,3,3A,4,7,7A-Hexahydro-1,3-Dioxo-4,7-Methano-2H-Isoindol-2-Yl)Oxy]Dimethyl-, Hexafluorophosphate(1-) (1:1) Synonym
- Methanaminium, (dimethylamino)[(1,3,3a,4,7,7a-hexahydro-1,3-dioxo-4,7-methano-2H-isoindol-2-yl)oxy]dimethyl-, hexafluorophosphate(1-) (1:1) Synonym
- Methanaminium, N-[(dimethylamino)[(1,3,3a,4,7,7a-hexahydro-1,3-dioxo-4,7-methano-2H-isoindol-2-yl)oxy]methylene]-N-methyl-, hexafluorophosphate(1-) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 423.29 g/mol | CAS Common Chemistry |
| 423.294 g/mol | RDKit | |
| Canonical SMILES | O=C1N(OC(N(C)C)=[N+](C)C)C(=O)C2C3C=CC(C3)C12.[F-][P+5]([F-])([F-])([F-])([F-])[F-] | CAS Common Chemistry |
| InChI | InChI=1S/C14H20N3O3.F6P/c1-15(2)14(16(3)4)20-17-12(18)10-8-5-6-9(7-8)11(10)13(17)19;1-7(2,3,4,5)6/h5-6,8-11H,7H2,1-4H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=GOTDTGXRAJEDHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methanaminium, (dimethylamino)[(1,3,3a,4,7,7a-hexahydro-1,3-dioxo-4,7-methano-2H-isoindol-2-yl)oxy]dimethyl-, hexafluorophosphate(1-) (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.160000000000004 Ų | RDKit |
| 55.16 Ų | RDKit | |
| LogP | 3.8698000000000032 | RDKit |
| 3.8698 | RDKit | |
| Molar Refractivity | 85.90800000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6429 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 423.11464745 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 423.29 g/mol. Edit any field — others recompute live.
