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Molecule
Methyl Green
CAS: 7114-03-6 · C27H35BrCl3N3Zn
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7114-03-6
- Molecular Formula
- C27H35BrCl3N3Zn
- Molecular Mass
- 653.25 g/mol
Identifiers
CAS Registry Number
7114-03-6
SMILES
CC[N+](C)(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Br-].[Cl-].[Cl-].[Cl-].[Zn+2]
InChI Key
RRKSQWOQZFIQKW-UHFFFAOYSA-J
InChI
InChI=1S/C27H35N3.BrH.3ClH.Zn/c1-8-30(6,7)26-19-13-23(14-20-26)27(21-9-15-24(16-10-21)28(2)3)22-11-17-25(18-12-22)29(4)5;;;;;/h9-20H,8H2,1-7H3;4*1H;/q+2;;;;;+2/p-4
Names and Synonyms
- Methyl Green Synonym
- Benzenaminium, 4-[[4-(dimethylamino)phenyl][4-(dimethyliminio)-2,5-cyclohexadien-1-ylidene]methyl]-N-ethyl-N,N-dimethyl-, bromide chloride, compd. with zinc chloride (ZnCl2) (1:1:1:?) Synonym
- Benzenaminium, 4-[[4-(dimethylamino)phenyl][4-(dimethyliminio)-2,5-cyclohexadien-1-ylidene]methyl]-N-ethyl-N,N-dimethyl-, bromide chloride, compd. with zinc chloride Synonym
- Ammonium, [α-[p-(dimethylamino)phenyl]-α-[p-(dimethyliminio)-2,5-cyclohexadien-1-ylidene]-p-tolyl]ethyldimethyl-, bromide chloride, compd. with zinc chloride Synonym
- Benzenaminium, 4-[[4-(dimethylamino)phenyl][4-(dimethyliminio)-2,5-cyclohexadien-1-ylidene]methyl]-N-ethyl-N,N-dimethyl-, bromide chloride, compd. with zinc chloride (ZnCl2) Synonym
- Zinc chloride (ZnCl2), compd. with 4-[[4-(dimethylamino)phenyl][4-(dimethyliminio)-2,5-cyclohexadien-1-ylidene]methyl]-N-ethyl-N,N-dimethylbenzenaminium bromide chloride Synonym
- Ethyl green Synonym
- Methyl green Synonym
- Sigma Methyl green Synonym
- Sigma Ethyl green Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 653.25 g/mol | CAS Common Chemistry |
| 653.2510000000001 g/mol | RDKit | |
| 653.251 g/mol | RDKit | |
| 657.264 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].[Br-].Cl[Zn]Cl.C=1C=C(C=CC1C(=C2C=CC(C=C2)=[N+](C)C)C3=CC=C(C=C3)[N+](C)(C)CC)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H35N3.BrH.3ClH.Zn/c1-8-30(6,7)26-19-13-23(14-20-26)27(21-9-15-24(16-10-21)28(2)3)22-11-17-25(18-12-22)29(4)5;;;;;/h9-20H,8H2,1-7H3;4*1H;/q+2;;;;;+2/p-4 | CAS Common Chemistry |
| InChI Key | InChIKey=RRKSQWOQZFIQKW-UHFFFAOYSA-J | CAS Common Chemistry |
| Name | Methyl green | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 6.25 Ų | RDKit |
| LogP | -7.006100000000015 | RDKit |
| -7.0061 | RDKit | |
| Molar Refractivity | 132.8114 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2963 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 649.0371354599998 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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| 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 = 653.25 g/mol. Edit any field — others recompute live.
