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Methanamine, N,N-Dimethyl-, Compd. With Sulfur Trioxide (1:1)
CAS: 3162-58-1 | C3H9NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3162-58-1
- Molecular Formula
- C3H9NO3S
- Molecular Mass
- 139.18 g/mol
Identifiers
CAS Registry Number
3162-58-1
SMILES
CN(C)C.O=S(=O)=O
InChI Key
DXASQZJWWGZNSF-UHFFFAOYSA-N
InChI
InChI=1S/C3H9N.O3S/c2*1-4(2)3/h1-3H3;
Names and Synonyms
- Methanamine, N,N-Dimethyl-, Compd. With Sulfur Trioxide (1:1) Systematic Name
- Methanamine, N,N-dimethyl-, compd. with sulfur trioxide (1:1) Synonym
- Trimethylamine, compd. with sulfur trioxide (1:1) Synonym
- Sulfur trioxide, compd. with trimethylamine (1:1) Synonym
- Sulfur trioxide, compd. with N,N-dimethylmethanamine (1:1) Synonym
- Trimethylamine sulfur trioxide Synonym
- Sulfur trioxide-trimethylamine complex Synonym
- Trimethylamine compound with sulfur trioxide Synonym
- Sulfur trioxide-trimethylamine Synonym
- NSC 9838 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.18 g/mol | CAS Common Chemistry |
| 139.176 g/mol | RDKit | |
| 139.169 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)=O.N(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H9N.O3S/c2*1-4(2)3/h1-3H3; | CAS Common Chemistry |
| InChI Key | InChIKey=DXASQZJWWGZNSF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methanamine, N,N-dimethyl-, compd. with sulfur trioxide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.45 Ų | RDKit |
| LogP | -0.8263 | RDKit |
| Molar Refractivity | 29.30819999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 139.030314148 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.
