2-[(2-dodecanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

C46H93NO8P+ — CID 5313763

IUPAC2-[(2-dodecanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C46H92NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-30-15-13-11-9-7-2/h44H,6-43H2,1-5H3/p+1
InChIKeyOJWKXYOLMFAVMM-UHFFFAOYSA-O
MW819.22 g/mol
LogP13.58
Rot. Bonds44

About 2-[(2-dodecanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[(2-dodecanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 5313763) has the molecular formula C46H93NO8P+ and a molecular weight of 819.22 g/mol. Its IUPAC name is 2-[(2-dodecanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(2-dodecanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID5313763
Molecular FormulaC46H93NO8P+
Molecular Weight819.22 g/mol
Exact Mass818.66
IUPAC Name2-[(2-dodecanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C46H92NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-30-15-13-11-9-7-2/h44H,6-43H2,1-5H3/p+1
InChIKeyOJWKXYOLMFAVMM-UHFFFAOYSA-O
XLogP13.58
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.22
LogP ≤ 513.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[hydroxy-[(2R)-2-icosanoyloxy-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52922968
2-[(2-dodecanoyloxy-3-henicosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384239
2-[hydroxy-(3-tridecanoyloxy-2-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313059
2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134719410
2-[hydroxy-[(2S)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172869023
2-[(3-dodecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313038
2-[[(2R)-2-henicosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313071
2-[hydroxy-[(2S)-3-octanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172643909
2-[(2-hexadecanoyloxy-3-tetratriacontanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384276
2-[[(2R)-3-hexadecanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 71668394
2-[(3-hexanoyloxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313802
2-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313075

Frequently Asked Questions

What is the IUPAC name of 2-[(2-dodecanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(2-dodecanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 5313763) is 2-[(2-dodecanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(2-dodecanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(2-dodecanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC.
What is the InChIKey of 2-[(2-dodecanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is OJWKXYOLMFAVMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H92NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-30-15-13-11-9-7-2/h44H,6-43H2,1-5H3/p+1.
What are the key properties of 2-[(2-dodecanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[(2-dodecanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 819.22 g/mol, XLogP of 13.58, 44 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-dodecanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 5313763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).