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Ethanaminium, 2-(Benzoyloxy)-N,N,N-Trimethyl-, Iodide (1:1)
CAS: 17518-43-3 | C12H18INO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
17518-43-3
Molecular Formula:
C12H18INO2
Molecular Mass:
335.18 g/mol
Names and Synonyms:
Ethanaminium, 2-(Benzoyloxy)-N,N,N-Trimethyl-, Iodide (1:1)
Choline, iodide, benzoate
Ethanaminium, 2-(benzoyloxy)-N,N,N-trimethyl-, iodide
Benzoylcholine iodide
2-(Trimethylammonio)ethyl benzoate iodide
2-(Benzoyloxy)-N,N,N-trimethylethanaminium iodide
Ethanaminium, 2-(benzoyloxy)-N,N,N-trimethyl-, iodide (1:1)
Identifiers:
SMILES:
C[N+](C)(C)CCOC(=O)c1ccccc1.[I-]
InChI:
InChI=1S/C12H18NO2.HI/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3;1H/q+1;/p-1
Key Properties
Melting Point
243-244 °C (decomp)
CAS Common Chemistry
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 | 335.18 g/mol | CAS Common Chemistry |
| 335.185 g/mol | RDKit | |
| 335.038226816 g/mol | RDKit | |
| Canonical SMILES | [I-].O=C(OCC[N+](C)(C)C)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18NO2.HI/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=XILQCEGWGBSDSH-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 243-244 °C (decomp) | CAS Common Chemistry |
| Name | Ethanaminium, 2-(benzoyloxy)-N,N,N-trimethyl-, iodide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | -1.4463999999999972 | RDKit |
| Molar Refractivity | 59.62390000000005 | RDKit |
