[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

C28H58NO7P — CID 89157470

IUPAC[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-26-27(25-30)36-37(32,33)35-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3/t27-/m0/s1
InChIKeyADKWHEALZDBUJJ-MHZLTWQESA-N
MW551.75 g/mol
LogP6.14
Rot. Bonds27

About [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 89157470) has the molecular formula C28H58NO7P and a molecular weight of 551.75 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID89157470
Molecular FormulaC28H58NO7P
Molecular Weight551.75 g/mol
Exact Mass551.40
IUPAC Name[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-26-27(25-30)36-37(32,33)35-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3/t27-/m0/s1
InChIKeyADKWHEALZDBUJJ-MHZLTWQESA-N
XLogP6.14
TPSA105.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.75
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] hexadecanoate;2-(trimethylazaniumyl)ethyl hydrogen phosphate
CID 122589478
2,3-di(pentacosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24779192
[(2R)-2-henicosanoyloxy-3-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778556
[(2R)-2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172725227
[(2S)-3-tetracosanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134734434
[(2R)-2-tetracosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778642
[(2R)-3-henicosanoyloxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779086
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922174
(2-docosanoyloxy-3-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778727
(2-pentadecanoyloxy-3-tetradecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778612
[(2R)-2-docosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778638
[(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172861104

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (CID 89157470) is [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ADKWHEALZDBUJJ-MHZLTWQESA-N. The full InChI is InChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-26-27(25-30)36-37(32,33)35-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3/t27-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 551.75 g/mol, XLogP of 6.14, 27 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 89157470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).