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Molecule
Quinolinium, 6-Ethoxy-1-Methyl-2-[2-(3-Nitrophenyl)Ethenyl]-, Methyl Sulfate (1:1)
CAS: 25910-85-4 · C21H22N2O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 25910-85-4
- Molecular Formula
- C21H22N2O7S
- Molecular Mass
- 446.48 g/mol
Identifiers
CAS Registry Number
25910-85-4
SMILES
CCOc1ccc2c(ccc(C=Cc3cccc([N+](=O)[O-])c3)[n+]2C)c1.COS(=O)(=O)[O-]
InChI Key
ZXQHSPWBYMLHLB-UHFFFAOYSA-M
InChI
InChI=1S/C20H19N2O3.CH4O4S/c1-3-25-19-11-12-20-16(14-19)8-10-17(21(20)2)9-7-15-5-4-6-18(13-15)22(23)24;1-5-6(2,3)4/h4-14H,3H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
Names and Synonyms
- Quinolinium, 6-Ethoxy-1-Methyl-2-[2-(3-Nitrophenyl)Ethenyl]-, Methyl Sulfate (1:1) Synonym
- Quinolinium, 6-ethoxy-1-methyl-2-[2-(3-nitrophenyl)ethenyl]-, methyl sulfate (1:1) Synonym
- Quinolinium, 6-ethoxy-1-methyl-2-(m-nitrostyryl)-, methyl sulfate Synonym
- Quinolinium, 6-ethoxy-1-methyl-2-[2-(3-nitrophenyl)ethenyl]-, methyl sulfate Synonym
- AF 901 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.48 g/mol | CAS Common Chemistry |
| 446.4810000000002 g/mol | RDKit | |
| 446.481 g/mol | RDKit | |
| 448.49 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=CC=C(C=CC=2C=CC3=CC(OCC)=CC=C3[N+]2C)C1.O=S(=O)([O-])OC | CAS Common Chemistry |
| InChI | InChI=1S/C20H19N2O3.CH4O4S/c1-3-25-19-11-12-20-16(14-19)8-10-17(21(20)2)9-7-15-5-4-6-18(13-15)22(23)24;1-5-6(2,3)4/h4-14H,3H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZXQHSPWBYMLHLB-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 259-260 °C | CAS Common Chemistry |
| Name | Quinolinium, 6-ethoxy-1-methyl-2-[2-(3-nitrophenyl)ethenyl]-, methyl sulfate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 122.68 Ų | RDKit |
| LogP | 3.234600000000003 | RDKit |
| 3.2346 | RDKit | |
| Molar Refractivity | 115.02360000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1905 | RDKit |
| Exact Mass | 446.11477204399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 446.48 g/mol. Edit any field — others recompute live.
