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Molecule
Quinolinium, 1-Ethyl-, Iodide (1:1)
CAS: 634-35-5 · C11H12IN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 634-35-5
- Molecular Formula
- C11H12IN
- Molecular Mass
- 285.13 g/mol
Identifiers
CAS Registry Number
634-35-5
SMILES
CC[n+]1cccc2ccccc21.[I-]
InChI Key
PMYUGMDDIBOXQM-UHFFFAOYSA-M
InChI
InChI=1S/C11H12N.HI/c1-2-12-9-5-7-10-6-3-4-8-11(10)12;/h3-9H,2H2,1H3;1H/q+1;/p-1
Names and Synonyms
- Quinolinium, 1-Ethyl-, Iodide (1:1) Systematic Name
- Quinolinium, 1-ethyl-, iodide (1:1) Synonym
- Quinolinium, 1-ethyl-, iodide Synonym
- 1-Ethylquinolinium iodide Synonym
- N-Ethylquinolinium iodide Synonym
- Quinoline ethiodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.13 g/mol | CAS Common Chemistry |
| 285.128 g/mol | RDKit | |
| Canonical SMILES | [I-].C=1C=CC2=C(C1)C=CC=[N+]2CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N.HI/c1-2-12-9-5-7-10-6-3-4-8-11(10)12;/h3-9H,2H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=PMYUGMDDIBOXQM-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 156 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Quinolinium, 1-ethyl-, iodide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | -0.8487999999999993 | RDKit |
| -0.8488 | RDKit | |
| Molar Refractivity | 49.817000000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 285.00144738399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 285.13 g/mol. Edit any field — others recompute live.
