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Molecule
Malachite Green Oxalate
CAS: 2437-29-8 · C27H28N2O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2437-29-8
- Molecular Formula
- C27H28N2O8
- Molecular Mass
- 508.53 g/mol
Identifiers
CAS Registry Number
2437-29-8
SMILES
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.O=C(O)C(=O)O.O=C([O-])C(=O)O
InChI Key
ISCIXAIEDTZJCQ-UHFFFAOYSA-M
InChI
InChI=1S/C23H25N2.2C2H2O4/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;2*3-1(4)2(5)6/h5-17H,1-4H3;2*(H,3,4)(H,5,6)/q+1;;/p-1
Names and Synonyms
- Malachite Green Oxalate Synonym
- Methanaminium, N-[4-[[4-(dimethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, ethanedioate, ethanedioate (2:2:1) Synonym
- Malachite green oxalate Synonym
- Ammonium, [4-[p-(dimethylamino)-α-phenylbenzylidene]-2,5-cyclohexadien-1-ylidene]dimethyl-, oxalate (1:1), oxalate (1:1) Synonym
- Ethanedioic acid, ion(1-), N-[4-[[4-(dimethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-N-methylmethanaminium, ethanedioate (2:1) Synonym
- Malachite green oxalate salt Synonym
- C. I. Basic Green Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 508.53 g/mol | CAS Common Chemistry |
| 508.5270000000002 g/mol | RDKit | |
| 508.527 g/mol | RDKit | |
| Canonical SMILES | O=C([O-])C(=O)O.O=C(O)C(=O)O.C=1C=CC(=CC1)C(C2=CC=C(C=C2)N(C)C)=C3C=CC(C=C3)=[N+](C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H25N2.2C2H2O4/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;2*3-1(4)2(5)6/h5-17H,1-4H3;2*(H,3,4)(H,5,6)/q+1;;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=ISCIXAIEDTZJCQ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 137-139 °C | CAS Common Chemistry |
| Name | Malachite green oxalate | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 158.27999999999997 Ų | RDKit |
| 158.28 Ų | RDKit | |
| 153.21 Ų | chempirical lib | |
| LogP | 1.3701000000000005 | RDKit |
| 1.3701 | RDKit | |
| Molar Refractivity | 136.54280000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1481 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 508.1845658559998 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
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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 = 508.53 g/mol. Edit any field — others recompute live.
