Back to Search
Molecule
Janus Green B
CAS: 2869-83-2 · C30H31ClN6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2869-83-2
- Molecular Formula
- C30H31ClN6
- Molecular Mass
- 511.07 g/mol
Identifiers
CAS Registry Number
2869-83-2
SMILES
CCN(CC)c1ccc2nc3ccc(=[N+]=Nc4ccc(N(C)C)cc4)cc-3n(-c3ccccc3)c2c1.[Cl-]
InChI Key
XXACTDWGHQXLGW-UHFFFAOYSA-M
InChI
InChI=1S/C30H31N6.ClH/c1-5-35(6-2)26-17-19-28-30(21-26)36(25-10-8-7-9-11-25)29-20-23(14-18-27(29)31-28)33-32-22-12-15-24(16-13-22)34(3)4;/h7-21H,5-6H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Janus Green B Common Name
- Phenazinium, 3-(diethylamino)-7-[2-[4-(dimethylamino)phenyl]diazenyl]-5-phenyl-, chloride (1:1) Synonym
- Phenazinium, 3-(diethylamino)-7-[[p-(dimethylamino)phenyl]azo]-5-phenyl-, chloride Synonym
- 3-Diethylamino-7-(p-dimethylaminophenylazo)-5-phenylphenazinium chloride Synonym
- Janus Green B Synonym
- Phenazinium, 3-(diethylamino)-7-[[4-(dimethylamino)phenyl]azo]-5-phenyl-, chloride Synonym
- C.I. 11050 Synonym
- Janus Green V Synonym
- Union Green B Synonym
- JGB Synonym
- L 26 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 511.07 g/mol | CAS Common Chemistry |
| 511.0730000000002 g/mol | RDKit | |
| 511.073 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Janus_Green_B | CAS Common Chemistry |
| Canonical SMILES | [Cl-].N(=NC=1C=CC=2N=C3C=CC(=CC3=[N+](C=4C=CC=CC4)C2C1)N(CC)CC)C5=CC=C(C=C5)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H31N6.ClH/c1-5-35(6-2)26-17-19-28-30(21-26)36(25-10-8-7-9-11-25)29-20-23(14-18-27(29)31-28)33-32-22-12-15-24(16-13-22)34(3)4;/h7-21H,5-6H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=XXACTDWGHQXLGW-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Janus Green B | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 50.760000000000005 Ų | RDKit |
| 50.76 Ų | RDKit | |
| 55.1 Ų | chempirical lib | |
| LogP | 2.939300000000001 | RDKit |
| 2.9393 | RDKit | |
| Molar Refractivity | 147.50539999999975 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 510.22987267200006 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.
External Resources
Convert
Quick conversion
MW = 511.07 g/mol. Edit any field — others recompute live.
