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Methylene Violet 3Rax
CAS: 4569-86-2 | C22H23ClN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4569-86-2
Molecular Formula:
C22H23ClN4
Molecular Mass:
378.91 g/mol
Names and Synonyms:
Methylene Violet 3Rax
Phenazinium, 3-amino-7-(diethylamino)-5-phenyl-, chloride (1:1)
Phenazinium, 3-amino-7-(diethylamino)-5-phenyl-, chloride
3-Amino-7-diethylamino-5-phenylphenazinium chloride
Safranine, diethyl-
C.I. 50206
Methylene Violet 3RAX
Diethylsafranin
3-Amino-7-(diethylamino)-5-phenylphenazin-5-ium chloride
Identifiers:
SMILES:
CCN(CC)c1ccc2nc3ccc(=N)cc-3n(-c3ccccc3)c2c1.Cl
InChI:
InChI=1S/C22H22N4.ClH/c1-3-25(4-2)18-11-13-20-22(15-18)26(17-8-6-5-7-9-17)21-14-16(23)10-12-19(21)24-20;/h5-15,23H,3-4H2,1-2H3;1H
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 | 378.91 g/mol | CAS Common Chemistry |
| 378.907 g/mol | RDKit | |
| 378.161124416 g/mol | RDKit | |
| Canonical SMILES | [Cl-].N=1C=2C=CC(N)=CC2[N+](C=3C=CC=CC3)=C4C=C(C=CC14)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C22H22N4.ClH/c1-3-25(4-2)18-11-13-20-22(15-18)26(17-8-6-5-7-9-17)21-14-16(23)10-12-19(21)24-20;/h5-15,23H,3-4H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=MOVNSGGBTSIUGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methylene Violet 3RAX | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.910000000000004 Ų | RDKit |
| LogP | 4.877770000000004 | RDKit |
| Molar Refractivity | 114.35570000000001 | RDKit |
