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Methanaminium, N,N,N-Trimethyl-, Sulfate, Hydrate (1:1:1)
CAS: 103812-00-6 | C4H15NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103812-00-6
Molecular Formula:
C4H15NO5S
Molecular Mass:
189.23 g/mol
Names and Synonyms:
Methanaminium, N,N,N-Trimethyl-, Sulfate, Hydrate (1:1:1)
Methanaminium, N,N,N-trimethyl-, sulfate, hydrate (1:1:1)
Methanaminium, N,N,N-trimethyl-, sulfate (1:1), monohydrate
Tetramethylammonium hydrogen sulfate monohydrate
Identifiers:
SMILES:
C[N+](C)(C)C.O.O=S(=O)([O-])O
InChI:
InChI=1S/C4H12N.H2O4S.H2O/c2*1-5(2,3)4;/h1-4H3;(H2,1,2,3,4);1H2/q+1;;/p-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.23 g/mol | CAS Common Chemistry |
| 189.23299999999998 g/mol | RDKit | |
| 189.06709358 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)([O-])O.O.C[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H12N.H2O4S.H2O/c2*1-5(2,3)4;/h1-4H3;(H2,1,2,3,4);1H2/q+1;;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=VSJXNAHOWBCQRE-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Methanaminium, N,N,N-trimethyl-, sulfate, hydrate (1:1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 108.93 Ų | RDKit |
| LogP | -1.497699999999999 | RDKit |
| Molar Refractivity | 39.8962 | RDKit |
