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Molecule
(7R)-4-Hydroxy-N,N,N-Trimethyl-10-Oxo-7-[(1-Oxododecyl)Oxy]-3,5,9-Trioxa-4-Phosphapentacosan-1-Aminium Inner Salt 4-Oxide
CAS: 82765-47-7 · C36H72NO8P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82765-47-7
- Molecular Formula
- C36H72NO8P
- Molecular Mass
- 677.95 g/mol
Identifiers
CAS Registry Number
82765-47-7
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
InChI Key
OVRJLLUJKRFEBG-UUWRZZSWSA-N
InChI
InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-20-15-13-11-9-7-2/h34H,6-33H2,1-5H3/t34-/m1/s1
Names and Synonyms
- (7R)-4-Hydroxy-N,N,N-Trimethyl-10-Oxo-7-[(1-Oxododecyl)Oxy]-3,5,9-Trioxa-4-Phosphapentacosan-1-Aminium Inner Salt 4-Oxide Synonym
- 3,5,9-Trioxa-4-phosphapentacosan-1-aminium, 4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxododecyl)oxy]-, inner salt, 4-oxide, (7R)- Synonym
- 3,5,9-Trioxa-4-phosphapentacosan-1-aminium, 4-hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxododecyl)oxy]-, inner salt, 4-oxide, (R)- Synonym
- (7R)-4-Hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxododecyl)oxy]-3,5,9-trioxa-4-phosphapentacosan-1-aminium inner salt 4-oxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 677.95 g/mol | CAS Common Chemistry |
| 677.9449999999996 g/mol | RDKit | |
| 677.945 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(OC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-20-15-13-11-9-7-2/h34H,6-33H2,1-5H3/t34-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OVRJLLUJKRFEBG-UUWRZZSWSA-N | CAS Common Chemistry |
| Name | (7R)-4-Hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxododecyl)oxy]-3,5,9-trioxa-4-phosphapentacosan-1-aminium inner salt 4-oxide | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 34 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 111.19 Ų | RDKit |
| LogP | 9.051400000000003 | RDKit |
| 9.0514 | RDKit | |
| Molar Refractivity | 185.4048999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9444 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 677.4995548939999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 677.95 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C36H72NO8P.
