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Molecule
Quinolinium, 1-Ethyl-4-[3-(1-Ethyl-4(1H)-Quinolinylidene)-1-Propen-1-Yl]-, Iodide (1:1)
CAS: 4727-50-8 · C25H25IN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4727-50-8
- Molecular Formula
- C25H25IN2
- Molecular Mass
- 480.39 g/mol
Identifiers
CAS Registry Number
4727-50-8
SMILES
CCN1C=CC(=CC=Cc2cc[n+](CC)c3ccccc23)c2ccccc21.[I-]
InChI Key
CEJANLKHJMMNQB-UHFFFAOYSA-M
InChI
InChI=1S/C25H25N2.HI/c1-3-26-18-16-20(22-12-5-7-14-24(22)26)10-9-11-21-17-19-27(4-2)25-15-8-6-13-23(21)25;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1
Names and Synonyms
- Quinolinium, 1-Ethyl-4-[3-(1-Ethyl-4(1H)-Quinolinylidene)-1-Propen-1-Yl]-, Iodide (1:1) Synonym
- Quinolinium, 1-ethyl-4-[3-(1-ethyl-4(1H)-quinolinylidene)-1-propen-1-yl]-, iodide (1:1) Synonym
- Quinolinium, 1-ethyl-4-[3-(1-ethyl-4(1H)-quinolylidene)propenyl]-, iodide Synonym
- Quinolinium, 1-ethyl-4-[3-(1-ethyl-4(1H)-quinolinylidene)-1-propenyl]-, iodide Synonym
- 1-Ethyl-4-[3-(1-ethyl-4(1H)-quinolylidene)propenyl]quinolinium iodide Synonym
- 1,1′-Diethyl-4,4′-carbocyanine iodide Synonym
- 1,1′-Diethyl-4,4′-quinocarbocyanine iodide Synonym
- Cryptocyanine O.A. 2 Synonym
- Cryptocyanine Synonym
- Cryptocyanin Synonym
- 1-Ethyl-4-[3-[1-ethyl-4(1H)-quinolylidene]-1-propenyl]quinolinium iodide Synonym
- Kryptocyanine iodide Synonym
- NK 5 (dye) Synonym
- Cryptocyanine iodide Synonym
- NK 5 Synonym
- 1,1′-Diethylquino-(4)-carbocyanine iodide Synonym
- Kryptocyanin Synonym
- Eastman 1334 Synonym
- 1-Ethyl-4-[3-(1-ethyl-4(1H)quinolinylidene)-1-propenyl]quinolinium iodide Synonym
- NSC 34391 Synonym
- S-LAM 66 Synonym
- S-BAH 28 Synonym
- S-FPM 2 Synonym
- 1-Ethyl-4-[3-(1-ethyl-1,4-dihydroquinolin-4-ylidene)prop-1-en-1-yl]quinolin-1-ium iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 480.39 g/mol | CAS Common Chemistry |
| 480.3930000000001 g/mol | RDKit | |
| 480.393 g/mol | RDKit | |
| Canonical SMILES | [I-].C=1C=CC2=C(C1)C(=CC=CC3=CC=[N+](C=4C=CC=CC34)CC)C=CN2CC | CAS Common Chemistry |
| InChI | InChI=1S/C25H25N2.HI/c1-3-26-18-16-20(22-12-5-7-14-24(22)26)10-9-11-21-17-19-27(4-2)25-15-8-6-13-23(21)25;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=CEJANLKHJMMNQB-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 253-254 °C | CAS Common Chemistry |
| Name | Quinolinium, 1-ethyl-4-[3-(1-ethyl-4(1H)-quinolinylidene)-1-propen-1-yl]-, iodide (1:1) | 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...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 480.39 g/mol. Edit any field — others recompute live.
