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1-Ethyl-2-Methylquinolinium Iodide
CAS: 606-55-3 | C12H14IN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
606-55-3
Molecular Formula:
C12H14IN
Molecular Mass:
299.16 g/mol
Names and Synonyms:
1-Ethyl-2-Methylquinolinium Iodide
Quinolinium, 1-ethyl-2-methyl-, iodide (1:1)
Quinaldinium, 1-ethyl-, iodide
Quinolinium, 1-ethyl-2-methyl-, iodide
1-Ethylquinaldinium iodide
1-Ethyl-2-methylquinolinium iodide
Quinaldine ethiodide
2-Methylquinoline ethiodide
N-Ethylquinaldinium iodide
N-Ethyl-2-methylquinolinium iodide
1-Ethyl-2-methylquinolin-1-onium
Identifiers:
SMILES:
CC[n+]1c(C)ccc2ccccc21.[I-]
InChI:
InChI=1S/C12H14N.HI/c1-3-13-10(2)8-9-11-6-4-5-7-12(11)13;/h4-9H,3H2,1-2H3;1H/q+1;/p-1
Key Properties
Density
1.69 g/cm³
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 | 299.16 g/mol | CAS Common Chemistry |
| 299.155 g/mol | RDKit | |
| 299.01709744799996 g/mol | RDKit | |
| Density | 1.69 g/cm³ | CAS Common Chemistry |
| 1.687 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [I-].C=1C=CC2=C(C1)C=CC(=[N+]2CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N.HI/c1-3-13-10(2)8-9-11-6-4-5-7-12(11)13;/h4-9H,3H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=OEVSHJVOKFWBJY-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | 1-Ethyl-2-methylquinolinium iodide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 3.88 Ų | RDKit |
| LogP | -0.5403799999999999 | RDKit |
| Molar Refractivity | 54.55400000000003 | RDKit |
