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Molecule
Malachite Green Carbinol
CAS: 510-13-4 · C23H26N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 510-13-4
- Molecular Formula
- C23H26N2O
- Molecular Mass
- 346.47 g/mol
Identifiers
CAS Registry Number
510-13-4
SMILES
CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1
InChI Key
LXHOGENDFZKPSF-UHFFFAOYSA-N
InChI
InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3
Names and Synonyms
- Malachite Green Carbinol Common Name
- Benzenemethanol, 4-(dimethylamino)-α-[4-(dimethylamino)phenyl]-α-phenyl- Synonym
- Methanol, bis[p-(dimethylamino)phenyl]phenyl- Synonym
- 4-(Dimethylamino)-α-[4-(dimethylamino)phenyl]-α-phenylbenzenemethanol Synonym
- Malachite green carbinol Synonym
- C.I. Basic Green 4, carbinol Synonym
- p,p′-Bis(dimethylamino)triphenylcarbinol Synonym
- Bis(p-dimethylaminophenyl)phenylmethanol Synonym
- Bis(4-N,N-dimethylaminophenyl)phenylmethyl alcohol Synonym
- p,p′-(N,N-Dimethylaminotriphenylmethanol Synonym
- 1,1-Bis(4-dimethylaminophenyl)-1-phenylmethanol Synonym
- Malachite green carbinol base Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.47 g/mol | CAS Common Chemistry |
| 346.47400000000005 g/mol | RDKit | |
| 346.474 g/mol | RDKit | |
| Canonical SMILES | OC(C=1C=CC=CC1)(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LXHOGENDFZKPSF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119 °C (polymorph) @ Solvent: Hexane, Diethyl ether | CAS Common Chemistry |
| Name | Malachite green carbinol | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 26.71 Ų | RDKit |
| 26.25 Ų | chempirical lib | |
| LogP | 4.102800000000004 | RDKit |
| 4.1028 | RDKit | |
| 4.26 | chempirical lib | |
| Molar Refractivity | 110.08080000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2174 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 346.20451345199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 346.47 g/mol. Edit any field — others recompute live.
