(3-acetyloxy-2-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C26H52NO8P — CID 21269388

IUPAC(3-acetyloxy-2-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C26H52NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)35-25(22-32-24(2)28)23-34-36(30,31)33-21-20-27(3,4)5/h25H,6-23H2,1-5H3
InChIKeyKDXVSDQFHRZPKV-UHFFFAOYSA-N
MW537.68 g/mol
LogP5.15
Rot. Bonds24

About (3-acetyloxy-2-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

(3-acetyloxy-2-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 21269388) has the molecular formula C26H52NO8P and a molecular weight of 537.68 g/mol. Its IUPAC name is (3-acetyloxy-2-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(3-acetyloxy-2-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID21269388
Molecular FormulaC26H52NO8P
Molecular Weight537.68 g/mol
Exact Mass537.34
IUPAC Name(3-acetyloxy-2-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C26H52NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)35-25(22-32-24(2)28)23-34-36(30,31)33-21-20-27(3,4)5/h25H,6-23H2,1-5H3
InChIKeyKDXVSDQFHRZPKV-UHFFFAOYSA-N
XLogP5.15
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.68
LogP ≤ 55.15
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-acetyloxy-2-docosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138176799
[(2S)-3-icosanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134752691
[(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
[(2R)-3-docosanoyloxy-2-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923447

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-2-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (3-acetyloxy-2-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 21269388) is (3-acetyloxy-2-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (3-acetyloxy-2-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (3-acetyloxy-2-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of (3-acetyloxy-2-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is KDXVSDQFHRZPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)35-25(22-32-24(2)28)23-34-36(30,31)33-21-20-27(3,4)5/h25H,6-23H2,1-5H3.
What are the key properties of (3-acetyloxy-2-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(3-acetyloxy-2-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 537.68 g/mol, XLogP of 5.15, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 21269388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).