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3,5,8-Trioxa-4-Phosphatetracosan-1-Aminium, 4-Hydroxy-N,N,N-Trimethyl-9-Oxo-7-[[(1-Oxotetradecyl)Oxy]Methyl]-, Inner Salt, 4-Oxide, (7R)-
CAS: 69525-80-0 | C38H76NO8P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69525-80-0
Molecular Formula:
C38H76NO8P
Molecular Mass:
706.00 g/mol
Names and Synonyms:
3,5,8-Trioxa-4-Phosphatetracosan-1-Aminium, 4-Hydroxy-N,N,N-Trimethyl-9-Oxo-7-[[(1-Oxotetradecyl)Oxy]Methyl]-, Inner Salt, 4-Oxide, (7R)-
3,5,8-Trioxa-4-phosphatetracosan-1-aminium, 4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxotetradecyl)oxy]methyl]-, inner salt, 4-oxide, (7R)-
3,5,8-Trioxa-4-phosphatetracosan-1-aminium, 4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxotetradecyl)oxy]methyl]-, inner salt, 4-oxide, (R)-
MPPC
1-Myristoyl-2-palmitoyl-sn-glycero-3-phosphocholine
Phosphatidylcholine 30:0
Identifiers:
SMILES:
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChI:
InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/t36-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 706.00 g/mol | CAS Common Chemistry |
| 705.9990000000004 g/mol | RDKit | |
| 705.530855022 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/t36-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RFVFQQWKPSOBED-PSXMRANNSA-N | CAS Common Chemistry |
| Name | 3,5,8-Trioxa-4-phosphatetracosan-1-aminium, 4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxotetradecyl)oxy]methyl]-, inner salt, 4-oxide, (7R)- | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 36 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 111.19000000000001 Ų | RDKit |
| LogP | 9.8316 | RDKit |
| Molar Refractivity | 194.63889999999924 | RDKit |
