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Ethanaminium, 2-(Acetyloxy)-N,N,N-Trimethyl-, Perchlorate (1:1)
CAS: 927-86-6 | C7H16ClNO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
927-86-6
Molecular Formula:
C7H16ClNO6
Molecular Mass:
245.66 g/mol
Names and Synonyms:
Ethanaminium, 2-(Acetyloxy)-N,N,N-Trimethyl-, Perchlorate (1:1)
Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, perchlorate (1:1)
Choline acetate (ester), perchlorate
Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, perchlorate
Choline, acetyl-, perchlorate
Acetylcholine perchlorate
Identifiers:
SMILES:
CC(=O)OCC[N+](C)(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChI:
InChI=1S/C7H16NO2.ClHO4/c1-7(9)10-6-5-8(2,3)4;2-1(3,4)5/h5-6H2,1-4H3;(H,2,3,4,5)/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 | 245.66 g/mol | CAS Common Chemistry |
| 245.659 g/mol | RDKit | |
| 245.066614912 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC[N+](C)(C)C)C.O=Cl(=O)(=O)[O-] | CAS Common Chemistry |
| InChI | InChI=1S/C7H16NO2.ClHO4/c1-7(9)10-6-5-8(2,3)4;2-1(3,4)5/h5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=SHIQLFRCVFUYEK-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, perchlorate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 118.54 Ų | RDKit |
| LogP | -4.500299999999997 | RDKit |
| Molar Refractivity | 39.5324 | RDKit |
