(2-octadecanoyloxy-5-oxodocosyl) 2-(trimethylazaniumyl)ethyl phosphate

C45H90NO7P — CID 140745517

IUPAC(2-octadecanoyloxy-5-oxodocosyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)CCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(47)38-39-44(42-52-54(49,50)51-41-40-46(3,4)5)53-45(48)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h44H,6-42H2,1-5H3
InChIKeyMAELLZPYSBHRTB-UHFFFAOYSA-N
MW788.19 g/mol
LogP12.98
Rot. Bonds43

About (2-octadecanoyloxy-5-oxodocosyl) 2-(trimethylazaniumyl)ethyl phosphate

(2-octadecanoyloxy-5-oxodocosyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 140745517) has the molecular formula C45H90NO7P and a molecular weight of 788.19 g/mol. Its IUPAC name is (2-octadecanoyloxy-5-oxodocosyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(2-octadecanoyloxy-5-oxodocosyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID140745517
Molecular FormulaC45H90NO7P
Molecular Weight788.19 g/mol
Exact Mass787.65
IUPAC Name(2-octadecanoyloxy-5-oxodocosyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)CCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(47)38-39-44(42-52-54(49,50)51-41-40-46(3,4)5)53-45(48)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h44H,6-42H2,1-5H3
InChIKeyMAELLZPYSBHRTB-UHFFFAOYSA-N
XLogP12.98
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds43
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.19
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18684045
[(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779323
(3-hexadecoxy-2-pentacosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138256444
(3-decoxy-2-heptacosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165235679
(3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165282531
[(2R)-2-tetracosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778642
(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
(3-heptadecoxy-2-heptanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165300620
(2-pentacosanoyloxy-3-pentacosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165194878
(3-hexacosoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165286724

Frequently Asked Questions

What is the IUPAC name of (2-octadecanoyloxy-5-oxodocosyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (2-octadecanoyloxy-5-oxodocosyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 140745517) is (2-octadecanoyloxy-5-oxodocosyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (2-octadecanoyloxy-5-oxodocosyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (2-octadecanoyloxy-5-oxodocosyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCC(=O)CCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (2-octadecanoyloxy-5-oxodocosyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is MAELLZPYSBHRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(47)38-39-44(42-52-54(49,50)51-41-40-46(3,4)5)53-45(48)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h44H,6-42H2,1-5H3.
What are the key properties of (2-octadecanoyloxy-5-oxodocosyl) 2-(trimethylazaniumyl)ethyl phosphate?
(2-octadecanoyloxy-5-oxodocosyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 788.19 g/mol, XLogP of 12.98, 43 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-octadecanoyloxy-5-oxodocosyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 140745517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).