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Molecule
Ethanaminium, 2-(Acetyloxy)-N,N,N-Trimethyl-, Perchlorate (1:1)
CAS: 927-86-6 · C7H16ClNO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 927-86-6
- Molecular Formula
- C7H16ClNO6
- Molecular Mass
- 245.66 g/mol
Identifiers
CAS Registry Number
927-86-6
SMILES
CC(=O)OCC[N+](C)(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChI Key
SHIQLFRCVFUYEK-UHFFFAOYSA-M
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
Names and Synonyms
- Ethanaminium, 2-(Acetyloxy)-N,N,N-Trimethyl-, Perchlorate (1:1) Synonym
- Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, perchlorate (1:1) Synonym
- Choline acetate (ester), perchlorate Synonym
- Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, perchlorate Synonym
- Choline, acetyl-, perchlorate Synonym
- Acetylcholine perchlorate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.66 g/mol | CAS Common Chemistry |
| 245.659 g/mol | RDKit | |
| 245.656 g/mol | chempirical lib | |
| 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 |
| -4.5003 | RDKit | |
| Molar Refractivity | 39.5324 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 245.066614912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 245.66 g/mol. Edit any field — others recompute live.
