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Molecule
3,5,8-Trioxa-4-Phosphahexacos-17-En-1-Aminium, 4-Hydroxy-N,N,N-Trimethyl-9-Oxo-7-[[(1-Oxododecyl)Oxy]Methyl]-, Inner Salt, 4-Oxide, [R-(Z)]-
CAS: 91917-72-5 · C38H74NO8P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91917-72-5
- Molecular Formula
- C38H74NO8P
- Molecular Mass
- 703.98 g/mol
Identifiers
CAS Registry Number
91917-72-5
SMILES
CCCCCCCC/C=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChI Key
LPUZRKCOBURCPA-UAIAYBLDSA-N
InChI
InChI=1S/C38H74NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-15-13-11-9-7-2/h18-19,36H,6-17,20-35H2,1-5H3/b19-18-/t36-/m1/s1
Names and Synonyms
- 3,5,8-Trioxa-4-Phosphahexacos-17-En-1-Aminium, 4-Hydroxy-N,N,N-Trimethyl-9-Oxo-7-[[(1-Oxododecyl)Oxy]Methyl]-, Inner Salt, 4-Oxide, [R-(Z)]- Synonym
- 3,5,8-Trioxa-4-phosphahexacos-17-en-1-aminium, 4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxododecyl)oxy]methyl]-, inner salt, 4-oxide, [R-(Z)]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 703.98 g/mol | CAS Common Chemistry |
| 703.9830000000003 g/mol | RDKit | |
| 703.983 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C38H74NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-15-13-11-9-7-2/h18-19,36H,6-17,20-35H2,1-5H3/b19-18-/t36-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LPUZRKCOBURCPA-UAIAYBLDSA-N | CAS Common Chemistry |
| Name | 3,5,8-Trioxa-4-phosphahexacos-17-en-1-aminium, 4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxododecyl)oxy]methyl]-, inner salt, 4-oxide, [R-(Z)]- | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 35 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 111.19000000000001 Ų | RDKit |
| 111.19 Ų | RDKit | |
| LogP | 9.6076 | RDKit |
| Molar Refractivity | 194.54489999999925 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8947 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 703.515204958 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 703.98 g/mol. Edit any field — others recompute live.
