(3-octadecanoyloxy-2-undecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C37H74NO8P — CID 24778806

IUPAC(3-octadecanoyloxy-2-undecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC
InChIInChI=1S/C37H74NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-24-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38(3,4)5)46-37(40)30-28-26-23-15-13-11-9-7-2/h35H,6-34H2,1-5H3
InChIKeyUAUJEEDXVZHHEH-UHFFFAOYSA-N
MW691.97 g/mol
LogP9.44
Rot. Bonds35

About (3-octadecanoyloxy-2-undecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

(3-octadecanoyloxy-2-undecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24778806) has the molecular formula C37H74NO8P and a molecular weight of 691.97 g/mol. Its IUPAC name is (3-octadecanoyloxy-2-undecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(3-octadecanoyloxy-2-undecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID24778806
Molecular FormulaC37H74NO8P
Molecular Weight691.97 g/mol
Exact Mass691.52
IUPAC Name(3-octadecanoyloxy-2-undecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC
InChIInChI=1S/C37H74NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-24-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38(3,4)5)46-37(40)30-28-26-23-15-13-11-9-7-2/h35H,6-34H2,1-5H3
InChIKeyUAUJEEDXVZHHEH-UHFFFAOYSA-N
XLogP9.44
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.97
LogP ≤ 59.44
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 (3-octadecanoyloxy-2-undecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (3-octadecanoyloxy-2-undecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 24778806) is (3-octadecanoyloxy-2-undecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (3-octadecanoyloxy-2-undecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (3-octadecanoyloxy-2-undecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC.
What is the InChIKey of (3-octadecanoyloxy-2-undecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is UAUJEEDXVZHHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-24-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38(3,4)5)46-37(40)30-28-26-23-15-13-11-9-7-2/h35H,6-34H2,1-5H3.
What are the key properties of (3-octadecanoyloxy-2-undecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(3-octadecanoyloxy-2-undecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 691.97 g/mol, XLogP of 9.44, 35 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-octadecanoyloxy-2-undecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24778806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).