Back to Search
Molecule
Oxethazaine
CAS: 126-27-2 · C28H41N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 126-27-2
- Molecular Formula
- C28H41N3O3
- Molecular Mass
- 467.65 g/mol
Identifiers
CAS Registry Number
126-27-2
SMILES
CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
InChI Key
FTLDJPRFCGDUFH-UHFFFAOYSA-N
InChI
InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3
Names and Synonyms
- Oxethazaine Common Name
- Acetamide, 2,2′-[(2-hydroxyethyl)imino]bis[N-(1,1-dimethyl-2-phenylethyl)-N-methyl- Synonym
- Acetamide, 2,2′-[(2-hydroxyethyl)imino]bis[N-(α,α-dimethylphenethyl)-N-methyl- Synonym
- 2,2′-[(2-Hydroxyethyl)imino]bis[N-(1,1-dimethyl-2-phenylethyl)-N-methylacetamide] Synonym
- FH 099 Synonym
- Wy 806 Synonym
- Betalgil Synonym
- 2-Di(N-methyl-N-phenyl-tert-butyl-carbamoylmethyl)aminoethanol Synonym
- 2,2′-[(2-Hydroxyethyl)imino]bis[N-(α,α-dimethylphenethyl)-N-methylacetamide] Synonym
- Oxaine Synonym
- Oxethazaine Synonym
- Mucoxin Synonym
- Oxetacaine Synonym
- Storocain Synonym
- Storocaine Synonym
- Topicain Synonym
- 2-[2-Hydroxyethyl-[2-[methyl-(2-methyl-1-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-N-methyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 467.65 g/mol | CAS Common Chemistry |
| 467.6540000000002 g/mol | RDKit | |
| 467.654 g/mol | RDKit | |
| Canonical SMILES | O=C(N(C)C(C)(C)CC=1C=CC=CC1)CN(CC(=O)N(C)C(C)(C)CC=2C=CC=CC2)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FTLDJPRFCGDUFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104 °C | CAS Common Chemistry |
| Name | Oxethazaine | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 64.09 Ų | RDKit |
| 63.4 Ų | chempirical lib | |
| LogP | 3.2401000000000018 | RDKit |
| 3.2401 | RDKit | |
| Molar Refractivity | 137.51579999999993 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 467.314792172 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 467.65 g/mol. Edit any field — others recompute live.
