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Molecule
Quinaldine Red
CAS: 117-92-0 · C21H23IN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 117-92-0
- Molecular Formula
- C21H23IN2
- Molecular Mass
- 430.33 g/mol
Identifiers
CAS Registry Number
117-92-0
SMILES
CC[n+]1c(C=Cc2ccc(N(C)C)cc2)ccc2ccccc21.[I-]
InChI Key
JOLANDVPGMEGLK-UHFFFAOYSA-M
InChI
InChI=1S/C21H23N2.HI/c1-4-23-20(16-12-18-7-5-6-8-21(18)23)15-11-17-9-13-19(14-10-17)22(2)3;/h5-16H,4H2,1-3H3;1H/q+1;/p-1
Names and Synonyms
- Quinaldine Red Common Name
- Quinolinium, 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1-ethyl-, iodide (1:1) Synonym
- Quinolinium, 2-[p-(dimethylamino)styryl]-1-ethyl-, iodide Synonym
- Quinaldine Red Synonym
- Quinolinium, 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1-ethyl-, iodide Synonym
- 2-[p-(Dimethylamino)styryl]-1-ethylquinolinium iodide Synonym
- α-(p-Dimethylaminophenylethylene)quinoline ethiodide Synonym
- 2-(p-Dimethylaminostyryl)quinoline ethiodide Synonym
- Eastman 1361 Synonym
- 1-Ethyl-2-(p-dimethylaminostyryl)quinoline iodide Synonym
- 2-[4-(Dimethylamino)styryl]-1-ethylquinolinium iodide Synonym
- NK 92 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.33 g/mol | CAS Common Chemistry |
| 430.333 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Quinaldine_red | CAS Common Chemistry |
| Canonical SMILES | [I-].C=1C=CC2=C(C1)C=CC(C=CC3=CC=C(C=C3)N(C)C)=[N+]2CC | CAS Common Chemistry |
| InChI | InChI=1S/C21H23N2.HI/c1-4-23-20(16-12-18-7-5-6-8-21(18)23)15-11-17-9-13-19(14-10-17)22(2)3;/h5-16H,4H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=JOLANDVPGMEGLK-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 241-243 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Quinaldine Red | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 7.12 Ų | RDKit |
| LogP | 1.3875999999999997 | RDKit |
| 1.3876 | RDKit | |
| Molar Refractivity | 99.51400000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1905 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 430.090596736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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.
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MW = 430.33 g/mol. Edit any field — others recompute live.
