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Molecule
Domiphen Bromide
CAS: 538-71-6 · C22H40BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 538-71-6
- Molecular Formula
- C22H40BrNO
- Molecular Mass
- 414.47 g/mol
Identifiers
CAS Registry Number
538-71-6
SMILES
CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-]
InChI Key
OJIYIVCMRYCWSE-UHFFFAOYSA-M
InChI
InChI=1S/C22H40NO.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22;/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1H/q+1;/p-1
Names and Synonyms
- Domiphen Bromide Synonym
- Fungitex Synonym
- Fungitex R Synonym
- Modicare Synonym
- NSC 39415 Synonym
- Neo-Bradoral Synonym
- 1-Dodecanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-, bromide (1:1) Synonym
- Ammonium, dodecyldimethyl(2-phenoxyethyl)-, bromide Synonym
- 1-Dodecanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-, bromide Synonym
- Dodecyldimethyl(2-phenoxyethyl)ammonium bromide Synonym
- Bradosol Synonym
- Bradosol bromide Synonym
- Domiphen bromide Synonym
- PDDB Synonym
- Phenododecinium bromide Synonym
- (β-Phenoxyethyl)dimethyldodecylammonium bromide Synonym
- N-Dodecyl-N-(2-phenoxyethyl)dimethylammonium bromide Synonym
- Bradonit Synonym
- Bradoral Synonym
- Oradol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.47 g/mol | CAS Common Chemistry |
| 414.472 g/mol | RDKit | |
| Canonical SMILES | [Br-].O(C=1C=CC=CC1)CC[N+](C)(C)CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H40NO.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22;/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=OJIYIVCMRYCWSE-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 112-113 °C | CAS Common Chemistry |
| Name | Domiphen bromide | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.0667000000000018 | RDKit |
| 3.0667 | RDKit | |
| Molar Refractivity | 105.6234000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 413.22932699999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 414.47 g/mol. Edit any field — others recompute live.
