[(2S)-2,3-di(docosanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

C52H104NO8P — CID 24779118

IUPAC[(2S)-2,3-di(docosanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H104NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h50H,6-49H2,1-5H3/t50-/m0/s1
InChIKeyHRTBOPUWPUXROO-DPDRHGIRSA-N
MW902.38 g/mol
LogP15.29
Rot. Bonds50

About [(2S)-2,3-di(docosanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-2,3-di(docosanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24779118) has the molecular formula C52H104NO8P and a molecular weight of 902.38 g/mol. Its IUPAC name is [(2S)-2,3-di(docosanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S)-2,3-di(docosanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID24779118
Molecular FormulaC52H104NO8P
Molecular Weight902.38 g/mol
Exact Mass901.75
IUPAC Name[(2S)-2,3-di(docosanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H104NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h50H,6-49H2,1-5H3/t50-/m0/s1
InChIKeyHRTBOPUWPUXROO-DPDRHGIRSA-N
XLogP15.29
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds50
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.38
LogP ≤ 515.29
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

(3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 164505658
(2-pentadecanoyloxy-3-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138248264
[(2R)-2-decanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134757769
[(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
[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778583
(2-nonadecanoyloxy-3-tetracosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779165

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-di(docosanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S)-2,3-di(docosanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 24779118) is [(2S)-2,3-di(docosanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S)-2,3-di(docosanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S)-2,3-di(docosanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2,3-di(docosanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is HRTBOPUWPUXROO-DPDRHGIRSA-N. The full InChI is InChI=1S/C52H104NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h50H,6-49H2,1-5H3/t50-/m0/s1.
What are the key properties of [(2S)-2,3-di(docosanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S)-2,3-di(docosanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 902.38 g/mol, XLogP of 15.29, 50 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-di(docosanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24779118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).