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Molecule
Benzyltrimethylammonium Iodide
CAS: 4525-46-6 · C10H16IN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4525-46-6
- Molecular Formula
- C10H16IN
- Molecular Mass
- 277.15 g/mol
Identifiers
CAS Registry Number
4525-46-6
SMILES
C[N+](C)(C)Cc1ccccc1.[I-]
InChI Key
LRRJQNMXIDXNIM-UHFFFAOYSA-M
InChI
InChI=1S/C10H16N.HI/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1
Names and Synonyms
- Benzyltrimethylammonium Iodide Common Name
- Benzenemethanaminium, N,N,N-trimethyl-, iodide (1:1) Synonym
- Ammonium, benzyltrimethyl-, iodide Synonym
- Benzenemethanaminium, N,N,N-trimethyl-, iodide Synonym
- Benzyltrimethylammonium iodide Synonym
- Benzyldimethylamine methiodide Synonym
- Trimethylbenzylammonium iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.15 g/mol | CAS Common Chemistry |
| 277.149 g/mol | RDKit | |
| Canonical SMILES | [I-].C=1C=CC(=CC1)C[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N.HI/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=LRRJQNMXIDXNIM-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 179 °C | CAS Common Chemistry |
| Name | Benzyltrimethylammonium iodide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | -1.1031999999999984 | RDKit |
| -1.1032 | RDKit | |
| Molar Refractivity | 48.17840000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 277.03274751199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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40
20
0 ppm
| 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 = 277.15 g/mol. Edit any field — others recompute live.
