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Molecule
N-Ethyl-N-Methylpyrrolidinium Bromide
CAS: 69227-51-6 · C7H16BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69227-51-6
- Molecular Formula
- C7H16BrN
- Molecular Mass
- 194.12 g/mol
Identifiers
CAS Registry Number
69227-51-6
SMILES
CC[N+]1(C)CCCC1.[Br-]
InChI Key
KHJQQUGSPDBDRM-UHFFFAOYSA-M
InChI
InChI=1S/C7H16N.BrH/c1-3-8(2)6-4-5-7-8;/h3-7H2,1-2H3;1H/q+1;/p-1
Names and Synonyms
- N-Ethyl-N-Methylpyrrolidinium Bromide Common Name
- Pyrrolidinium, 1-ethyl-1-methyl-, bromide (1:1) Synonym
- Pyrrolidinium, 1-ethyl-1-methyl-, bromide Synonym
- N-Ethyl-N-methylpyrrolidinium bromide Synonym
- 1-Ethyl-1-methylpyrrolidinium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.12 g/mol | CAS Common Chemistry |
| 194.11599999999999 g/mol | RDKit | |
| 194.116 g/mol | RDKit | |
| Canonical SMILES | [Br-].CC[N+]1(C)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H16N.BrH/c1-3-8(2)6-4-5-7-8;/h3-7H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=KHJQQUGSPDBDRM-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 106 °C | CAS Common Chemistry |
| Name | N-Ethyl-N-methylpyrrolidinium bromide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -1.749299999999997 | RDKit |
| -1.7493 | RDKit | |
| Molar Refractivity | 35.69339999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 193.046611612 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
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MW = 194.12 g/mol. Edit any field — others recompute live.
