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Quinaldine Red
CAS: 117-92-0 | C21H23IN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117-92-0
Molecular Formula:
C21H23IN2
Molecular Mass:
430.33 g/mol
Names and Synonyms:
Quinaldine Red
Quinolinium, 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1-ethyl-, iodide (1:1)
Quinolinium, 2-[p-(dimethylamino)styryl]-1-ethyl-, iodide
Quinaldine Red
Quinolinium, 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1-ethyl-, iodide
2-[p-(Dimethylamino)styryl]-1-ethylquinolinium iodide
α-(p-Dimethylaminophenylethylene)quinoline ethiodide
2-(p-Dimethylaminostyryl)quinoline ethiodide
Eastman 1361
1-Ethyl-2-(p-dimethylaminostyryl)quinoline iodide
2-[4-(Dimethylamino)styryl]-1-ethylquinolinium iodide
NK 92
Identifiers:
SMILES:
CC[n+]1c(C=Cc2ccc(N(C)C)cc2)ccc2ccccc21.[I-]
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
Key Properties
Melting Point
241-243 °C @ Solvent: Ethanol
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 | 430.33 g/mol | CAS Common Chemistry |
| 430.333 g/mol | RDKit | |
| 430.090596736 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 |
| 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 |
| Molar Refractivity | 99.51400000000005 | RDKit |
