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Molecule
Methanaminium, 1-Iodo-N,N,N-Trimethyl-, Iodide (1:1)
CAS: 39741-91-8 · C4H11I2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39741-91-8
- Molecular Formula
- C4H11I2N
- Molecular Mass
- 326.95 g/mol
Identifiers
CAS Registry Number
39741-91-8
SMILES
C[N+](C)(C)CI.[I-]
InChI Key
IFVIWWQMNYZYFQ-UHFFFAOYSA-M
InChI
InChI=1S/C4H11IN.HI/c1-6(2,3)4-5;/h4H2,1-3H3;1H/q+1;/p-1
Names and Synonyms
- Methanaminium, 1-Iodo-N,N,N-Trimethyl-, Iodide (1:1) Synonym
- Methanaminium, 1-iodo-N,N,N-trimethyl-, iodide (1:1) Synonym
- Methanaminium, 1-iodo-N,N,N-trimethyl-, iodide Synonym
- (Iodomethyl)trimethylammonium iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.95 g/mol | CAS Common Chemistry |
| 326.947 g/mol | RDKit | |
| Canonical SMILES | [I-].IC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H11IN.HI/c1-6(2,3)4-5;/h4H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=IFVIWWQMNYZYFQ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 228-229 °C (decomp) | CAS Common Chemistry |
| Name | Methanaminium, 1-iodo-N,N,N-trimethyl-, iodide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | -1.9108999999999983 | RDKit |
| -1.9109 | RDKit | |
| Molar Refractivity | 36.9194 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 326.89809535200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 326.95 g/mol. Edit any field — others recompute live.
