(2-henicosanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C49H100NO7P — CID 75956890

IUPAC(2-henicosanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(51)57-48(47-56-58(52,53)55-45-43-50(3,4)5)46-54-44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h48H,6-47H2,1-5H3
InChIKeyDOCKGXUQHKFUDF-UHFFFAOYSA-N
MW846.31 g/mol
LogP14.60
Rot. Bonds48

About (2-henicosanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

(2-henicosanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 75956890) has the molecular formula C49H100NO7P and a molecular weight of 846.31 g/mol. Its IUPAC name is (2-henicosanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(2-henicosanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID75956890
Molecular FormulaC49H100NO7P
Molecular Weight846.31 g/mol
Exact Mass845.72
IUPAC Name(2-henicosanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(51)57-48(47-56-58(52,53)55-45-43-50(3,4)5)46-54-44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h48H,6-47H2,1-5H3
InChIKeyDOCKGXUQHKFUDF-UHFFFAOYSA-N
XLogP14.60
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.31
LogP ≤ 514.60
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 (2-henicosanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (2-henicosanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 75956890) is (2-henicosanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (2-henicosanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (2-henicosanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (2-henicosanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is DOCKGXUQHKFUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(51)57-48(47-56-58(52,53)55-45-43-50(3,4)5)46-54-44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h48H,6-47H2,1-5H3.
What are the key properties of (2-henicosanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(2-henicosanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 846.31 g/mol, XLogP of 14.60, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-henicosanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 75956890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).