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N-Ethyl-N-Methylpyrrolidinium Bromide
CAS: 69227-51-6 | C7H16BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69227-51-6
Molecular Formula:
C7H16BrN
Molecular Mass:
194.12 g/mol
Names and Synonyms:
N-Ethyl-N-Methylpyrrolidinium Bromide
Pyrrolidinium, 1-ethyl-1-methyl-, bromide (1:1)
Pyrrolidinium, 1-ethyl-1-methyl-, bromide
N-Ethyl-N-methylpyrrolidinium bromide
1-Ethyl-1-methylpyrrolidinium bromide
Identifiers:
SMILES:
CC[N+]1(C)CCCC1.[Br-]
InChI:
InChI=1S/C7H16N.BrH/c1-3-8(2)6-4-5-7-8;/h3-7H2,1-2H3;1H/q+1;/p-1
Key Properties
Melting Point
106 °C
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 | 194.12 g/mol | CAS Common Chemistry |
| 194.11599999999999 g/mol | RDKit | |
| 193.046611612 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 |
| Molar Refractivity | 35.69339999999999 | RDKit |
