[(2R)-2-docosanoyloxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H102NO7P — CID 24779354

IUPAC[(2R)-2-docosanoyloxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C50H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h49H,6-48H2,1-5H3/t49-/m1/s1
InChIKeyBJUWREINODTBMO-ANFMRNGASA-N
MW860.34 g/mol
LogP14.99
Rot. Bonds49

About [(2R)-2-docosanoyloxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-docosanoyloxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24779354) has the molecular formula C50H102NO7P and a molecular weight of 860.34 g/mol. Its IUPAC name is [(2R)-2-docosanoyloxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2-docosanoyloxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID24779354
Molecular FormulaC50H102NO7P
Molecular Weight860.34 g/mol
Exact Mass859.74
IUPAC Name[(2R)-2-docosanoyloxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C50H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h49H,6-48H2,1-5H3/t49-/m1/s1
InChIKeyBJUWREINODTBMO-ANFMRNGASA-N
XLogP14.99
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds49
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.34
LogP ≤ 514.99
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 [(2R)-2-docosanoyloxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-2-docosanoyloxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 24779354) is [(2R)-2-docosanoyloxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-2-docosanoyloxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-2-docosanoyloxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(2R)-2-docosanoyloxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is BJUWREINODTBMO-ANFMRNGASA-N. The full InChI is InChI=1S/C50H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h49H,6-48H2,1-5H3/t49-/m1/s1.
What are the key properties of [(2R)-2-docosanoyloxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-2-docosanoyloxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 860.34 g/mol, XLogP of 14.99, 49 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-docosanoyloxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24779354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).