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Molecule
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
Identifiers
CAS Registry Number
4569-86-2
SMILES
CCN(CC)c1ccc2nc3ccc(=N)cc-3n(-c3ccccc3)c2c1.Cl
InChI Key
MOVNSGGBTSIUGX-UHFFFAOYSA-N
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
Names and Synonyms
- Methylene Violet 3Rax Common Name
- Phenazinium, 3-amino-7-(diethylamino)-5-phenyl-, chloride (1:1) Synonym
- Phenazinium, 3-amino-7-(diethylamino)-5-phenyl-, chloride Synonym
- 3-Amino-7-diethylamino-5-phenylphenazinium chloride Synonym
- Safranine, diethyl- Synonym
- C.I. 50206 Synonym
- Methylene Violet 3RAX Synonym
- Diethylsafranin Synonym
- 3-Amino-7-(diethylamino)-5-phenylphenazin-5-ium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 378.91 g/mol | CAS Common Chemistry |
| 378.907 g/mol | RDKit | |
| 378.904 g/mol | chempirical lib | |
| 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 |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.910000000000004 Ų | RDKit |
| 44.91 Ų | RDKit | |
| LogP | 4.877770000000004 | RDKit |
| 4.8778 | RDKit | |
| Molar Refractivity | 114.35570000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 378.161124416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 378.91 g/mol. Edit any field — others recompute live.
