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Pinacyanol
CAS: 605-91-4 | C25H25IN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
605-91-4
Molecular Formula:
C25H25IN2
Molecular Mass:
480.39 g/mol
Names and Synonyms:
Pinacyanol
Quinolinium, 1-ethyl-2-[3-(1-ethyl-2(1H)-quinolinylidene)-1-propen-1-yl]-, iodide (1:1)
Pinacyanol
Quinolinium, 1-ethyl-2-[3-(1-ethyl-2(1H)-quinolylidene)propenyl]-, iodide
Quinolinium, 1-ethyl-2-[3-(1-ethyl-2(1H)-quinolinylidene)-1-propenyl]-, iodide
1,1′-Diethyl-2,2′-quinocarbocyanine iodide
1,1′-Diethyl-2,2′-carbocyanine iodide
Pinacyanole
Sensitol red
Pinacyanol iodide
1-Ethyl-2-[3-[1-ethyl-2(1H)-quinolylidene]-1-propenyl]quinolinium iodide
G 1700
NK 3 (dye)
NK 3
1-Ethyl-2-[3-(1-ethyl-1H-quinolin-2-ylidene)-propenyl]-quinolinium; iodide
1-Ethyl-2-[3-(1-ethyl-1,2-dihydroquinolin-2-ylidene)prop-1-en-1-yl]quinolin-1-ium iodide
1-Ethyl-2-[3-[1-ethyl-2(1H)-quinolinylidene]-1-propen-1-yl]quinolinium iodide
Identifiers:
SMILES:
CCN1C(=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.[I-]
InChI:
InChI=1S/C25H25N2.HI/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1
Key Properties
Melting Point
276-278 °C (decomp) @ Solvent: Methanol
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 | 480.39 g/mol | CAS Common Chemistry |
| 480.39300000000003 g/mol | RDKit | |
| 480.1062468 g/mol | RDKit | |
| Canonical SMILES | [I-].C=1C=CC2=C(C1)C=CC(=CC=CC=3C=CC=4C=CC=CC4[N+]3CC)N2CC | CAS Common Chemistry |
| InChI | InChI=1S/C25H25N2.HI/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=QWYZFXLSWMXLDM-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 276-278 °C (decomp) @ Solvent: Methanol | CAS Common Chemistry |
| Name | Pinacyanol | CAS Common Chemistry |
| Heavy Atom Count | 28 | 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 | 2.6016000000000004 | RDKit |
| Molar Refractivity | 115.43000000000005 | RDKit |
