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

C27H59N3O6P+ — CID 24802435

IUPAC2-[hydroxy-[2-hydroxy-3-(octadecylcarbamoylamino)propoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCC(O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C27H58N3O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-27(32)29-24-26(31)25-36-37(33,34)35-23-22-30(2,3)4/h26,31H,5-25H2,1-4H3,(H2-,28,29,32,33,34)/p+1
InChIKeyIATYNPHYALUWRJ-UHFFFAOYSA-O
MW552.76 g/mol
LogP5.75
Rot. Bonds26

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

2-[hydroxy-[2-hydroxy-3-(octadecylcarbamoylamino)propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 24802435) has the molecular formula C27H59N3O6P+ and a molecular weight of 552.76 g/mol. Its IUPAC name is 2-[hydroxy-[2-hydroxy-3-(octadecylcarbamoylamino)propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[2-hydroxy-3-(octadecylcarbamoylamino)propoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID24802435
Molecular FormulaC27H59N3O6P+
Molecular Weight552.76 g/mol
Exact Mass552.41
IUPAC Name2-[hydroxy-[2-hydroxy-3-(octadecylcarbamoylamino)propoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCC(O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C27H58N3O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-27(32)29-24-26(31)25-36-37(33,34)35-23-22-30(2,3)4/h26,31H,5-25H2,1-4H3,(H2-,28,29,32,33,34)/p+1
InChIKeyIATYNPHYALUWRJ-UHFFFAOYSA-O
XLogP5.75
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.76
LogP ≤ 55.75
H-Bond Donors ≤ 54
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

1,3-bis(pentadecylcarbamoylamino)propan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 66556687
2-[hydroxy-[2-methoxy-3-(pentadecylcarbamoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10346736
2-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 3045267
2-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138138810
2-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313974
2-[hydroxy-[(2R)-2-hydroxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313977
2-[[(2R)-2-(ethylcarbamoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101270712
2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282780
2-[hydroxy-[(2R)-2-hydroxy-3-(2-tetradecylsulfanylacetyl)oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 46216822
2-[[(2S)-2-ethoxy-3-(hexadecanoylamino)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 6603841
2-[hydroxy-(2-hydroxy-3-pentanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 138287973
2-[2-[hexadecylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282813

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-hydroxy-3-(octadecylcarbamoylamino)propoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[2-hydroxy-3-(octadecylcarbamoylamino)propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 24802435) is 2-[hydroxy-[2-hydroxy-3-(octadecylcarbamoylamino)propoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[2-hydroxy-3-(octadecylcarbamoylamino)propoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[2-hydroxy-3-(octadecylcarbamoylamino)propoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCNC(=O)NCC(O)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[2-hydroxy-3-(octadecylcarbamoylamino)propoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is IATYNPHYALUWRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H58N3O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-27(32)29-24-26(31)25-36-37(33,34)35-23-22-30(2,3)4/h26,31H,5-25H2,1-4H3,(H2-,28,29,32,33,34)/p+1.
What are the key properties of 2-[hydroxy-[2-hydroxy-3-(octadecylcarbamoylamino)propoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[2-hydroxy-3-(octadecylcarbamoylamino)propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 552.76 g/mol, XLogP of 5.75, 26 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-hydroxy-3-(octadecylcarbamoylamino)propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 24802435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).