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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
Loading 3D structure...
Basic Information
CAS Registry Number:
4727-50-8
Molecular Formula:
C25H25IN2
Molecular Mass:
480.39 g/mol
Names and Synonyms:
Quinolinium, 1-Ethyl-4-[3-(1-Ethyl-4(1H)-Quinolinylidene)-1-Propen-1-Yl]-, Iodide (1:1)
Quinolinium, 1-ethyl-4-[3-(1-ethyl-4(1H)-quinolinylidene)-1-propen-1-yl]-, iodide (1:1)
Quinolinium, 1-ethyl-4-[3-(1-ethyl-4(1H)-quinolylidene)propenyl]-, iodide
Quinolinium, 1-ethyl-4-[3-(1-ethyl-4(1H)-quinolinylidene)-1-propenyl]-, iodide
1-Ethyl-4-[3-(1-ethyl-4(1H)-quinolylidene)propenyl]quinolinium iodide
1,1′-Diethyl-4,4′-carbocyanine iodide
1,1′-Diethyl-4,4′-quinocarbocyanine iodide
Cryptocyanine O.A. 2
Cryptocyanine
Cryptocyanin
1-Ethyl-4-[3-[1-ethyl-4(1H)-quinolylidene]-1-propenyl]quinolinium iodide
Kryptocyanine iodide
NK 5 (dye)
Cryptocyanine iodide
NK 5
1,1′-Diethylquino-(4)-carbocyanine iodide
Kryptocyanin
Eastman 1334
1-Ethyl-4-[3-(1-ethyl-4(1H)quinolinylidene)-1-propenyl]quinolinium iodide
NSC 34391
S-LAM 66
S-BAH 28
S-FPM 2
1-Ethyl-4-[3-(1-ethyl-1,4-dihydroquinolin-4-ylidene)prop-1-en-1-yl]quinolin-1-ium iodide
Identifiers:
SMILES:
CCN1C=CC(=CC=Cc2cc[n+](CC)c3ccccc23)c2ccccc21.[I-]
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
Key Properties
Melting Point
253-254 °C
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 |
| 480.3930000000001 g/mol | RDKit | |
| 480.1062468 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 |
| Molar Refractivity | 115.43000000000005 | RDKit |
