[(2S)-3-icosanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C39H78NO8P — CID 134752691

IUPAC[(2S)-3-icosanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC
InChIInChI=1S/C39H78NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-26-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-25-15-13-11-9-7-2/h37H,6-36H2,1-5H3/t37-/m0/s1
InChIKeyNLEPZIUGLKQAFD-QNGWXLTQSA-N
MW720.03 g/mol
LogP10.22
Rot. Bonds37

About [(2S)-3-icosanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-3-icosanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134752691) has the molecular formula C39H78NO8P and a molecular weight of 720.03 g/mol. Its IUPAC name is [(2S)-3-icosanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S)-3-icosanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134752691
Molecular FormulaC39H78NO8P
Molecular Weight720.03 g/mol
Exact Mass719.55
IUPAC Name[(2S)-3-icosanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC
InChIInChI=1S/C39H78NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-26-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-25-15-13-11-9-7-2/h37H,6-36H2,1-5H3/t37-/m0/s1
InChIKeyNLEPZIUGLKQAFD-QNGWXLTQSA-N
XLogP10.22
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.03
LogP ≤ 510.22
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)-3-icosanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S)-3-icosanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134752691) is [(2S)-3-icosanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S)-3-icosanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S)-3-icosanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC.
What is the InChIKey of [(2S)-3-icosanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is NLEPZIUGLKQAFD-QNGWXLTQSA-N. The full InChI is InChI=1S/C39H78NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-26-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-25-15-13-11-9-7-2/h37H,6-36H2,1-5H3/t37-/m0/s1.
What are the key properties of [(2S)-3-icosanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S)-3-icosanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 720.03 g/mol, XLogP of 10.22, 37 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-icosanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134752691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).