2-[2,2-di(hexadecanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C39H79NO8P+ — CID 100922657

IUPAC2-[2,2-di(hexadecanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37(41)47-39(36-46-49(43,44)45-35-34-40(3,4)5)48-38(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-36H2,1-5H3/p+1
InChIKeySDSNEQMJVTWOIA-UHFFFAOYSA-O
MW721.03 g/mol
LogP11.20
Rot. Bonds37

About 2-[2,2-di(hexadecanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[2,2-di(hexadecanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 100922657) has the molecular formula C39H79NO8P+ and a molecular weight of 721.03 g/mol. Its IUPAC name is 2-[2,2-di(hexadecanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2,2-di(hexadecanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID100922657
Molecular FormulaC39H79NO8P+
Molecular Weight721.03 g/mol
Exact Mass720.55
IUPAC Name2-[2,2-di(hexadecanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37(41)47-39(36-46-49(43,44)45-35-34-40(3,4)5)48-38(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-36H2,1-5H3/p+1
InChIKeySDSNEQMJVTWOIA-UHFFFAOYSA-O
XLogP11.20
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.03
LogP ≤ 511.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[(2S)-3-hydroxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 18605430
2-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313075
2-[(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313766
2-[[(2S)-2-dodecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 163410317
2-[(2-dodecanoyloxy-3-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138115844
2-[hydroxy-[(2S)-3-tetracosanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134734435
2-[(3-heptacosoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165208130
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

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-di(hexadecanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2,2-di(hexadecanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 100922657) is 2-[2,2-di(hexadecanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2,2-di(hexadecanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2,2-di(hexadecanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)OC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-[2,2-di(hexadecanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is SDSNEQMJVTWOIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37(41)47-39(36-46-49(43,44)45-35-34-40(3,4)5)48-38(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-36H2,1-5H3/p+1.
What are the key properties of 2-[2,2-di(hexadecanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[2,2-di(hexadecanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 721.03 g/mol, XLogP of 11.20, 37 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-di(hexadecanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 100922657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).