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Molecule
1-Ethyl-2-Methylquinolinium Iodide
CAS: 606-55-3 · C12H14IN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 606-55-3
- Molecular Formula
- C12H14IN
- Molecular Mass
- 299.16 g/mol
Identifiers
CAS Registry Number
606-55-3
SMILES
CC[n+]1c(C)ccc2ccccc21.[I-]
InChI Key
OEVSHJVOKFWBJY-UHFFFAOYSA-M
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
Names and Synonyms
- 1-Ethyl-2-Methylquinolinium Iodide Systematic Name
- Quinolinium, 1-ethyl-2-methyl-, iodide (1:1) Synonym
- Quinaldinium, 1-ethyl-, iodide Synonym
- Quinolinium, 1-ethyl-2-methyl-, iodide Synonym
- 1-Ethylquinaldinium iodide Synonym
- 1-Ethyl-2-methylquinolinium iodide Synonym
- Quinaldine ethiodide Synonym
- 2-Methylquinoline ethiodide Synonym
- N-Ethylquinaldinium iodide Synonym
- N-Ethyl-2-methylquinolinium iodide Synonym
- 1-Ethyl-2-methylquinolin-1-onium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 299.16 g/mol | CAS Common Chemistry |
| 299.155 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 |
| -0.5404 | RDKit | |
| Molar Refractivity | 54.55400000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 299.01709744799996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 299.16 g/mol; density = 1.690 g/mL. Edit any field — others recompute live.
