2-[[(2S)-2-ethoxy-3-(hexadecanoylamino)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C26H56N2O6P+ — CID 6603841

IUPAC2-[[(2S)-2-ethoxy-3-(hexadecanoylamino)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)NC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OCC
InChIInChI=1S/C26H55N2O6P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)27-23-25(32-7-2)24-34-35(30,31)33-22-21-28(3,4)5/h25H,6-24H2,1-5H3,(H-,27,29,30,31)/p+1/t25-/m0/s1
InChIKeyUSUMXADKOISKIL-VWLOTQADSA-O
MW523.72 g/mol
LogP5.83
Rot. Bonds25

About 2-[[(2S)-2-ethoxy-3-(hexadecanoylamino)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S)-2-ethoxy-3-(hexadecanoylamino)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 6603841) has the molecular formula C26H56N2O6P+ and a molecular weight of 523.72 g/mol. Its IUPAC name is 2-[[(2S)-2-ethoxy-3-(hexadecanoylamino)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2S)-2-ethoxy-3-(hexadecanoylamino)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID6603841
Molecular FormulaC26H56N2O6P+
Molecular Weight523.72 g/mol
Exact Mass523.39
IUPAC Name2-[[(2S)-2-ethoxy-3-(hexadecanoylamino)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)NC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OCC
InChIInChI=1S/C26H55N2O6P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)27-23-25(32-7-2)24-34-35(30,31)33-22-21-28(3,4)5/h25H,6-24H2,1-5H3,(H-,27,29,30,31)/p+1/t25-/m0/s1
InChIKeyUSUMXADKOISKIL-VWLOTQADSA-O
XLogP5.83
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 514210
[3-(dodecanoylamino)-2-nonoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10875437
[3-(octadecanoylamino)-2-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 514201
[3-(dodecanoylamino)-2-heptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11082068
2-[[2-butoxy-3-(dodecanoylamino)propoxy]-methoxyphosphoryl]oxyethyl-trimethylazanium
CID 59547823
2-bromoethyl [3-(icosanoylamino)-2-nonoxypropyl] hydrogen phosphate
CID 10974508
1,3-bis(dodecanoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 66556522
[1-(butanoylamino)-3-(heptadecanoylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 155787714
2-bromoethyl [3-(butanoylamino)-2-nonadecoxypropyl] hydrogen phosphate
CID 11124937
2-[[(2R)-3-hexadecanoyloxy-2-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 135397771
2-[hydroxy-[(2S)-3-hydroxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 18605430
2-[hydroxy-[2-methoxy-3-(2-oxooctadecoxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10347150

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-ethoxy-3-(hexadecanoylamino)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2S)-2-ethoxy-3-(hexadecanoylamino)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 6603841) is 2-[[(2S)-2-ethoxy-3-(hexadecanoylamino)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2S)-2-ethoxy-3-(hexadecanoylamino)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2S)-2-ethoxy-3-(hexadecanoylamino)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)NC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OCC.
What is the InChIKey of 2-[[(2S)-2-ethoxy-3-(hexadecanoylamino)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is USUMXADKOISKIL-VWLOTQADSA-O. The full InChI is InChI=1S/C26H55N2O6P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)27-23-25(32-7-2)24-34-35(30,31)33-22-21-28(3,4)5/h25H,6-24H2,1-5H3,(H-,27,29,30,31)/p+1/t25-/m0/s1.
What are the key properties of 2-[[(2S)-2-ethoxy-3-(hexadecanoylamino)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2S)-2-ethoxy-3-(hexadecanoylamino)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 523.72 g/mol, XLogP of 5.83, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-ethoxy-3-(hexadecanoylamino)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 6603841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).