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Molecule
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
Identifiers
CAS Registry Number
605-91-4
SMILES
CCN1C(=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.[I-]
InChI Key
QWYZFXLSWMXLDM-UHFFFAOYSA-M
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
Names and Synonyms
- Pinacyanol Synonym
- Quinolinium, 1-ethyl-2-[3-(1-ethyl-2(1H)-quinolinylidene)-1-propen-1-yl]-, iodide (1:1) Synonym
- Pinacyanol Synonym
- Quinolinium, 1-ethyl-2-[3-(1-ethyl-2(1H)-quinolylidene)propenyl]-, iodide Synonym
- Quinolinium, 1-ethyl-2-[3-(1-ethyl-2(1H)-quinolinylidene)-1-propenyl]-, iodide Synonym
- 1,1′-Diethyl-2,2′-quinocarbocyanine iodide Synonym
- 1,1′-Diethyl-2,2′-carbocyanine iodide Synonym
- Pinacyanole Synonym
- Sensitol red Synonym
- Pinacyanol iodide Synonym
- 1-Ethyl-2-[3-[1-ethyl-2(1H)-quinolylidene]-1-propenyl]quinolinium iodide Synonym
- G 1700 Synonym
- NK 3 (dye) Synonym
- NK 3 Synonym
- 1-Ethyl-2-[3-(1-ethyl-1H-quinolin-2-ylidene)-propenyl]-quinolinium; iodide Synonym
- 1-Ethyl-2-[3-(1-ethyl-1,2-dihydroquinolin-2-ylidene)prop-1-en-1-yl]quinolin-1-ium iodide Synonym
- 1-Ethyl-2-[3-[1-ethyl-2(1H)-quinolinylidene]-1-propen-1-yl]quinolinium iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 480.39 g/mol | CAS Common Chemistry |
| 480.39300000000003 g/mol | RDKit | |
| 480.393 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 |
| 2.6016 | RDKit | |
| Molar Refractivity | 115.43000000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.16 | RDKit |
| Exact Mass | 480.1062468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 480.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C25H25IN2.
