2-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium

C46H93NO8P+ — CID 169068792

IUPAC2-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(OCC)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H93NO8P/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)51-42-44(43-54-56(50,52-9-3)53-41-40-47(4,5)6)55-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h44H,7-43H2,1-6H3/q+1/t44-,56?/m0/s1
InChIKeyGVHNMUOGGQCAMY-PGSIYJOASA-N
MW819.22 g/mol
LogP13.85
Rot. Bonds44

About 2-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 169068792) has the molecular formula C46H93NO8P+ and a molecular weight of 819.22 g/mol. Its IUPAC name is 2-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID169068792
Molecular FormulaC46H93NO8P+
Molecular Weight819.22 g/mol
Exact Mass818.66
IUPAC Name2-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(OCC)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H93NO8P/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)51-42-44(43-54-56(50,52-9-3)53-41-40-47(4,5)6)55-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h44H,7-43H2,1-6H3/q+1/t44-,56?/m0/s1
InChIKeyGVHNMUOGGQCAMY-PGSIYJOASA-N
XLogP13.85
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.22
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[2,3-di(heptadecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium
CID 11700608
2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium
CID 99647624
2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium
CID 99647625
2-[2,3-di(dodecanoyloxy)propoxy-ethoxyphosphoryl]oxyethyl-trimethylazanium chloride
CID 165429905
2-[2,3-di(octadecanoyloxy)propoxy-methoxyphosphoryl]oxyethyl-trimethylazanium
CID 123521812
2-[hydroxy-(3-nonadecanoyloxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313566
2-[(2-dodecanoyloxy-3-hexacosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313763
2-[(3-heptadecanoyloxy-2-nonanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384090
2-[[(2R)-3-hexadecanoyloxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52922415
2-[(2-hexadecanoyloxy-3-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313707
2-[hydroxy-[(2S)-2-nonanoyloxy-3-octanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 162640244
2-[[(2R)-3-henicosanoyloxy-2-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52923414

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium (CID 169068792) is 2-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(OCC)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is GVHNMUOGGQCAMY-PGSIYJOASA-N. The full InChI is InChI=1S/C46H93NO8P/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)51-42-44(43-54-56(50,52-9-3)53-41-40-47(4,5)6)55-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h44H,7-43H2,1-6H3/q+1/t44-,56?/m0/s1.
What are the key properties of 2-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 819.22 g/mol, XLogP of 13.85, 44 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-ethoxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 169068792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).