Back to Search
Molecule
Choline Dihydrogen Citrate
CAS: 77-91-8 · C11H21NO8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77-91-8
- Molecular Formula
- C11H21NO8
- Molecular Mass
- 295.29 g/mol
Identifiers
CAS Registry Number
77-91-8
SMILES
C[N+](C)(C)CCO.O=C([O-])CC(O)(CC(=O)O)C(=O)O
InChI Key
WRPUOFKIGGWQIJ-UHFFFAOYSA-M
InChI
InChI=1S/C6H8O7.C5H14NO/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-6(2,3)4-5-7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);7H,4-5H2,1-3H3/q;+1/p-1
Names and Synonyms
- Choline Dihydrogen Citrate Synonym
- Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) Synonym
- Choline, citrate (1:1) (salt) Synonym
- Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with 2-hydroxy-1,2,3-propanetricarboxylic acid (1:1) Synonym
- Choline, citrate Synonym
- Citric acid, ion(1-), choline Synonym
- 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, ion(1-), 2-hydroxy-N,N,N-trimethylethanaminium Synonym
- Cholex Synonym
- Choline dihydrogen citrate Synonym
- Chothyn Synonym
- Cirrocolina Synonym
- Citracholine Synonym
- Citrocholine Synonym
- Neurotropan Synonym
- 2-Hydroxyethyltrimethylammonium dihydrogen citrate Synonym
- Delichol Synonym
- Cholinvel Synonym
- Citracholin Synonym
- Citrocol Synonym
- Colicitrin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.29 g/mol | CAS Common Chemistry |
| 295.288 g/mol | RDKit | |
| Canonical SMILES | O=C([O-])CC(O)(C(=O)O)CC(=O)O.OCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O7.C5H14NO/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-6(2,3)4-5-7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);7H,4-5H2,1-3H3/q;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=WRPUOFKIGGWQIJ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 106 °C | CAS Common Chemistry |
| Name | Choline dihydrogen citrate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 155.19 Ų | RDKit |
| 153.36 Ų | chempirical lib | |
| LogP | -2.8982999999999963 | RDKit |
| -2.8983 | RDKit | |
| Molar Refractivity | 64.44760000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 295.126716632 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.
External Resources
Convert
Quick conversion
MW = 295.29 g/mol. Edit any field — others recompute live.
