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

C32H64NO8P — CID 138176799

IUPAC(3-acetyloxy-2-docosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C32H64NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32(35)41-31(28-38-30(2)34)29-40-42(36,37)39-27-26-33(3,4)5/h31H,6-29H2,1-5H3
InChIKeyIHJAKGNZYIMJKY-UHFFFAOYSA-N
MW621.84 g/mol
LogP7.49
Rot. Bonds30

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

(3-acetyloxy-2-docosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138176799) has the molecular formula C32H64NO8P and a molecular weight of 621.84 g/mol. Its IUPAC name is (3-acetyloxy-2-docosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(3-acetyloxy-2-docosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138176799
Molecular FormulaC32H64NO8P
Molecular Weight621.84 g/mol
Exact Mass621.44
IUPAC Name(3-acetyloxy-2-docosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C32H64NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32(35)41-31(28-38-30(2)34)29-40-42(36,37)39-27-26-33(3,4)5/h31H,6-29H2,1-5H3
InChIKeyIHJAKGNZYIMJKY-UHFFFAOYSA-N
XLogP7.49
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.84
LogP ≤ 57.49
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-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 21269388
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 (3-acetyloxy-2-docosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (3-acetyloxy-2-docosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 138176799) is (3-acetyloxy-2-docosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (3-acetyloxy-2-docosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (3-acetyloxy-2-docosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of (3-acetyloxy-2-docosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is IHJAKGNZYIMJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32(35)41-31(28-38-30(2)34)29-40-42(36,37)39-27-26-33(3,4)5/h31H,6-29H2,1-5H3.
What are the key properties of (3-acetyloxy-2-docosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(3-acetyloxy-2-docosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 621.84 g/mol, XLogP of 7.49, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2-docosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138176799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).