2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium

C25H54N2O7P+ — CID 10346736

IUPAC2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC
InChIInChI=1S/C25H53N2O7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-25(28)32-22-24(31-5)23-34-35(29,30)33-21-20-27(2,3)4/h24H,6-23H2,1-5H3,(H-,26,28,29,30)/p+1
InChIKeyKOPVTNAMARXGQE-UHFFFAOYSA-O
MW525.69 g/mol
LogP5.66
Rot. Bonds24

About 2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 10346736) has the molecular formula C25H54N2O7P+ and a molecular weight of 525.69 g/mol. Its IUPAC name is 2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID10346736
Molecular FormulaC25H54N2O7P+
Molecular Weight525.69 g/mol
Exact Mass525.37
IUPAC Name2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC
InChIInChI=1S/C25H53N2O7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-25(28)32-22-24(31-5)23-34-35(29,30)33-21-20-27(2,3)4/h24H,6-23H2,1-5H3,(H-,26,28,29,30)/p+1
InChIKeyKOPVTNAMARXGQE-UHFFFAOYSA-O
XLogP5.66
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88688023
2-[(3-hexanoyloxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 161181353
2-[hydroxy-[2-methoxy-3-(2-oxooctadecoxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10347150
2-[hydroxy-[2-hydroxy-3-(octadecylcarbamoylamino)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 24802435
[5-(dodecylcarbamoyloxy)-4-methoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate
CID 173415356
2-[[(2R)-2-(ethylcarbamoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101270712
carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium
CID 19829293
2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 87062997
2-[[(2R)-2-decanoyloxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313578
2-[[(2S)-2-decanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134780543
2-[[(2S)-3-docosanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134742731
2-[(3-decanoyloxy-2-icosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78383989

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 10346736) is 2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC.
What is the InChIKey of 2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is KOPVTNAMARXGQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H53N2O7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-25(28)32-22-24(31-5)23-34-35(29,30)33-21-20-27(2,3)4/h24H,6-23H2,1-5H3,(H-,26,28,29,30)/p+1.
What are the key properties of 2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 525.69 g/mol, XLogP of 5.66, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 10346736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).