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Pyronine
CAS: 92-32-0 | C17H19ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92-32-0
Molecular Formula:
C17H19ClN2O
Molecular Mass:
302.80 g/mol
Names and Synonyms:
Pyronine
Xanthylium, 3,6-bis(dimethylamino)-, chloride (1:1)
Pyronine G
Ammonium, [6-(dimethylamino)-3H-xanthen-3-ylidene]dimethyl-, chloride
Methanaminium, N-[6-(dimethylamino)-3H-xanthen-3-ylidene]-N-methyl-, chloride
Xanthylium, 3,6-bis(dimethylamino)-, chloride
C.I. 45005
3,6-Bis(dimethylamino)xanthylium chloride
Pyronin G
Schultz no. 853
Pyronin Y
Pyronine
Pyronin Yellow
Pyronine Y
Pyronine GS
Pyronin GS
Pyronine GY
Identifiers:
SMILES:
CN(C)c1ccc2cc3ccc(N(C)C)cc3[o+]c2c1.[Cl-]
InChI:
InChI=1S/C17H19N2O.ClH/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14;/h5-11H,1-4H3;1H/q+1;/p-1
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 | 302.80 g/mol | CAS Common Chemistry |
| 302.80499999999995 g/mol | RDKit | |
| 302.118590908 g/mol | RDKit | |
| Canonical SMILES | [Cl-].[O+]=1C=2C=C(C=CC2C=C3C=CC(=CC13)N(C)C)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N2O.ClH/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14;/h5-11H,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=INCIMLINXXICKS-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Pyronine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 17.78 Ų | RDKit |
| LogP | 1.0030999999999999 | RDKit |
| Molar Refractivity | 86.78100000000005 | RDKit |
