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Choline Bicarbonate
CAS: 78-73-9 | C6H15NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78-73-9
Molecular Formula:
C6H15NO4
Molecular Mass:
165.19 g/mol
Names and Synonyms:
Choline Bicarbonate
Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, carbonate (1:1)
Choline, carbonate (1:1) (salt)
Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, carbonate (1:1) (salt)
Choline, hydrogen carbonate
Choline bicarbonate
(2-Hydroxyethyl)trimethylammonium bicarbonate
Hydroxyethyltrimethylammonium bicarbonate
Trimethyl(2-hydroxyethyl)ammonium bicarbonate
Claprotek CF
NSC 163321
Cholinium bicarbonate
Identifiers:
SMILES:
C[N+](C)(C)CCO.O=C([O-])O
InChI:
InChI=1S/C5H14NO.CH2O3/c1-6(2,3)4-5-7;2-1(3)4/h7H,4-5H2,1-3H3;(H2,2,3,4)/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 | 165.19 g/mol | CAS Common Chemistry |
| 165.189 g/mol | RDKit | |
| 165.10010796 g/mol | RDKit | |
| Canonical SMILES | O=C([O-])O.OCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H14NO.CH2O3/c1-6(2,3)4-5-7;2-1(3)4/h7H,4-5H2,1-3H3;(H2,2,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=DQKGOGJIOHUEGK-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Choline bicarbonate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.59 Ų | RDKit |
| LogP | -1.4273999999999984 | RDKit |
| Molar Refractivity | 38.00999999999999 | RDKit |
