Back to Search
Molecule
Miltefosine
CAS: 58066-85-6 · C21H46NO4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 58066-85-6
- Molecular Formula
- C21H46NO4P
- Molecular Mass
- 407.58 g/mol
Identifiers
CAS Registry Number
58066-85-6
SMILES
CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChI Key
PQLXHQMOHUQAKB-UHFFFAOYSA-N
InChI
InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3
Names and Synonyms
- Miltefosine Common Name
- Ethanaminium, 2-[[(hexadecyloxy)hydroxyphosphinyl]oxy]-N,N,N-trimethyl-, inner salt Synonym
- Choline phosphate, hexadecyl ester, hydroxide, inner salt Synonym
- n-Hexadecylphosphorylcholine Synonym
- Hexadecylphosphocholine Synonym
- Hexadecylphosphorylcholine Synonym
- D 18506 Synonym
- Miltefosine Synonym
- n-Hexadecylphosphocholine Synonym
- Miltex Synonym
- HPC Synonym
- NSC 605583 Synonym
- Fos-choline 16 Synonym
- Impavido Synonym
- Miltefos Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 407.58 g/mol | CAS Common Chemistry |
| 407.57600000000014 g/mol | RDKit | |
| 407.576 g/mol | RDKit | |
| Canonical SMILES | O=P([O-])(OCCCCCCCCCCCCCCCC)OCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PQLXHQMOHUQAKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 232-234 °C (decomp) | CAS Common Chemistry |
| Name | Miltefosine | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 20 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.59 Ų | RDKit |
| LogP | 5.675500000000006 | RDKit |
| 5.6755 | RDKit | |
| Molar Refractivity | 112.7219000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 407.316445582 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 = 407.58 g/mol. Edit any field — others recompute live.
