Back to Search
Methyl Green
CAS: 7114-03-6 | C27H35BrCl3N3Zn
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7114-03-6
Molecular Formula:
C27H35BrCl3N3Zn
Molecular Mass:
653.25 g/mol
Names and Synonyms:
Methyl Green
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:?)
Benzenaminium, 4-[[4-(dimethylamino)phenyl][4-(dimethyliminio)-2,5-cyclohexadien-1-ylidene]methyl]-N-ethyl-N,N-dimethyl-, bromide chloride, compd. with zinc chloride
Ammonium, [α-[p-(dimethylamino)phenyl]-α-[p-(dimethyliminio)-2,5-cyclohexadien-1-ylidene]-p-tolyl]ethyldimethyl-, bromide chloride, compd. with zinc chloride
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)
Zinc chloride (ZnCl2), compd. with 4-[[4-(dimethylamino)phenyl][4-(dimethyliminio)-2,5-cyclohexadien-1-ylidene]methyl]-N-ethyl-N,N-dimethylbenzenaminium bromide chloride
Ethyl green
Methyl green
Sigma Methyl green
Sigma Ethyl green
Identifiers:
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:
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
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 | 653.25 g/mol | CAS Common Chemistry |
| 653.2510000000001 g/mol | RDKit | |
| 649.0371354599998 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 132.8114 | RDKit |
