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Molecule
Perifosine
CAS: 157716-52-4 · C25H52NO4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 157716-52-4
- Molecular Formula
- C25H52NO4P
- Molecular Mass
- 461.67 g/mol
Identifiers
CAS Registry Number
157716-52-4
SMILES
CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1
InChI Key
SZFPYBIJACMNJV-UHFFFAOYSA-N
InChI
InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3
Names and Synonyms
- Perifosine Synonym
- Piperidinium, 4-[[hydroxy(octadecyloxy)phosphinyl]oxy]-1,1-dimethyl-, inner salt Synonym
- D 21266 Synonym
- Perifosine Synonym
- NSC 639966 Synonym
- KRX 0401 Synonym
- (1,1-Dimethylpiperidin-1-ium-4-yl) octadecyl phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 461.67 g/mol | CAS Common Chemistry |
| 461.6680000000002 g/mol | RDKit | |
| 461.668 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perifosine | CAS Common Chemistry |
| Canonical SMILES | O=P([O-])(OCCCCCCCCCCCCCCCCCC)OC1CC[N+](C)(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SZFPYBIJACMNJV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Perifosine | CAS Common Chemistry |
| Heavy Atom Count | 31 | 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 | 6.988300000000008 | RDKit |
| 6.9883 | RDKit | |
| Molar Refractivity | 129.0539000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 461.3633957739999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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
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MW = 461.67 g/mol. Edit any field — others recompute live.
