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Molecule
Methanaminium, N,N,N-Trimethyl-, Sulfate, Hydrate (1:1:1)
CAS: 103812-00-6 · C4H15NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103812-00-6
- Molecular Formula
- C4H15NO5S
- Molecular Mass
- 189.23 g/mol
Identifiers
CAS Registry Number
103812-00-6
SMILES
C[N+](C)(C)C.O.O=S(=O)([O-])O
InChI Key
VSJXNAHOWBCQRE-UHFFFAOYSA-M
InChI
InChI=1S/C4H12N.H2O4S.H2O/c2*1-5(2,3)4;/h1-4H3;(H2,1,2,3,4);1H2/q+1;;/p-1
Names and Synonyms
- Methanaminium, N,N,N-Trimethyl-, Sulfate, Hydrate (1:1:1) Systematic Name
- Methanaminium, N,N,N-trimethyl-, sulfate, hydrate (1:1:1) Synonym
- Methanaminium, N,N,N-trimethyl-, sulfate (1:1), monohydrate Synonym
- Tetramethylammonium hydrogen sulfate monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.23 g/mol | CAS Common Chemistry |
| 189.23299999999998 g/mol | RDKit | |
| 189.233 g/mol | RDKit | |
| 189.226 g/mol | chempirical lib | |
| 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 |
| 116.83 Ų | chempirical lib | |
| LogP | -1.497699999999999 | RDKit |
| -1.4977 | RDKit | |
| Molar Refractivity | 39.8962 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 189.06709358 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 |
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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 = 189.23 g/mol. Edit any field — others recompute live.
