(3-decoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C41H84NO7P — CID 165199892

IUPAC(3-decoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C41H84NO7P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-41(43)49-40(38-46-36-33-31-29-15-13-11-9-7-2)39-48-50(44,45)47-37-35-42(3,4)5/h40H,6-39H2,1-5H3
InChIKeyCYERJNYUCPIYRB-UHFFFAOYSA-N
MW734.10 g/mol
LogP11.48
Rot. Bonds40

About (3-decoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

(3-decoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165199892) has the molecular formula C41H84NO7P and a molecular weight of 734.10 g/mol. Its IUPAC name is (3-decoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(3-decoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID165199892
Molecular FormulaC41H84NO7P
Molecular Weight734.10 g/mol
Exact Mass733.60
IUPAC Name(3-decoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C41H84NO7P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-41(43)49-40(38-46-36-33-31-29-15-13-11-9-7-2)39-48-50(44,45)47-37-35-42(3,4)5/h40H,6-39H2,1-5H3
InChIKeyCYERJNYUCPIYRB-UHFFFAOYSA-N
XLogP11.48
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.10
LogP ≤ 511.48
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

(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
(2-tetracosanoyloxy-3-tricosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165187680
[(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
(2-heptadecanoyloxy-3-hexacosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165212420
(2-decanoyloxy-3-tetracosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165258515
(3-hexacosoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165222377
(3-pentacosoxy-2-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165280386

Frequently Asked Questions

What is the IUPAC name of (3-decoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (3-decoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 165199892) is (3-decoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (3-decoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (3-decoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of (3-decoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is CYERJNYUCPIYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H84NO7P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-41(43)49-40(38-46-36-33-31-29-15-13-11-9-7-2)39-48-50(44,45)47-37-35-42(3,4)5/h40H,6-39H2,1-5H3.
What are the key properties of (3-decoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(3-decoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 734.10 g/mol, XLogP of 11.48, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-decoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165199892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).