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Tetrapropylammonium Hydrogen Sulfate
CAS: 56211-70-2 | C12H29NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56211-70-2
Molecular Formula:
C12H29NO4S
Molecular Mass:
283.43 g/mol
Names and Synonyms:
Tetrapropylammonium Hydrogen Sulfate
1-Propanaminium, N,N,N-tripropyl-, sulfate (1:1)
Tetrapropylammonium hydrogen sulfate
Tetrapropylammonium bisulfate
Identifiers:
SMILES:
CCC[N+](CCC)(CCC)CCC.O=S(=O)([O-])O
InChI:
InChI=1S/C12H28N.H2O4S/c1-5-9-13(10-6-2,11-7-3)12-8-4;1-5(2,3)4/h5-12H2,1-4H3;(H2,1,2,3,4)/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 | 283.43 g/mol | CAS Common Chemistry |
| 283.43399999999997 g/mol | RDKit | |
| 283.181729408 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)([O-])O.CCC[N+](CCC)(CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H28N.H2O4S/c1-5-9-13(10-6-2,11-7-3)12-8-4;1-5(2,3)4/h5-12H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=MOXJKKOSZCHGEU-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Tetrapropylammonium hydrogen sulfate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.43 Ų | RDKit |
| LogP | 2.4478 | RDKit |
| Molar Refractivity | 73.21840000000006 | RDKit |
