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Molecule
1-Butyl-1-Methylpyrrolidinium Bromide
CAS: 93457-69-3 · C9H20BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93457-69-3
- Molecular Formula
- C9H20BrN
- Molecular Mass
- 222.17 g/mol
Identifiers
CAS Registry Number
93457-69-3
SMILES
CCCC[N+]1(C)CCCC1.[Br-]
InChI Key
LCZRPQGSMFXSTC-UHFFFAOYSA-M
InChI
InChI=1S/C9H20N.BrH/c1-3-4-7-10(2)8-5-6-9-10;/h3-9H2,1-2H3;1H/q+1;/p-1
Names and Synonyms
- 1-Butyl-1-Methylpyrrolidinium Bromide Synonym
- Pyrrolidinium, 1-butyl-1-methyl-, bromide (1:1) Synonym
- 1-Butyl-1-methylpyrrolidinium bromide Synonym
- Pyrrolidinium, 1-butyl-1-methyl-, bromide Synonym
- N-Butyl-N-methylpyrrolidinium bromide Synonym
- N-Methyl-N-butylpyrrolidinium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.17 g/mol | CAS Common Chemistry |
| 222.16999999999996 g/mol | RDKit | |
| Canonical SMILES | [Br-].CCCC[N+]1(C)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H20N.BrH/c1-3-4-7-10(2)8-5-6-9-10;/h3-9H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=LCZRPQGSMFXSTC-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 215 °C @ Solvent: Isopropanol, Tetrahydrofuran | CAS Common Chemistry |
| Name | 1-Butyl-1-methylpyrrolidinium bromide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -0.9690999999999976 | RDKit |
| -0.9691 | RDKit | |
| Molar Refractivity | 44.92740000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 221.07791174 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 222.17 g/mol. Edit any field — others recompute live.
