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

C44H90NO7P — CID 165298477

IUPAC(2-henicosanoyloxy-3-pentadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C44H90NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h43H,6-42H2,1-5H3
InChIKeySZKRXURMRYBQPD-UHFFFAOYSA-N
MW776.18 g/mol
LogP12.65
Rot. Bonds43

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

(2-henicosanoyloxy-3-pentadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165298477) has the molecular formula C44H90NO7P and a molecular weight of 776.18 g/mol. Its IUPAC name is (2-henicosanoyloxy-3-pentadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(2-henicosanoyloxy-3-pentadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID165298477
Molecular FormulaC44H90NO7P
Molecular Weight776.18 g/mol
Exact Mass775.65
IUPAC Name(2-henicosanoyloxy-3-pentadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C44H90NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h43H,6-42H2,1-5H3
InChIKeySZKRXURMRYBQPD-UHFFFAOYSA-N
XLogP12.65
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds43
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.18
LogP ≤ 512.65
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-pentadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (2-henicosanoyloxy-3-pentadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 165298477) is (2-henicosanoyloxy-3-pentadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (2-henicosanoyloxy-3-pentadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (2-henicosanoyloxy-3-pentadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of (2-henicosanoyloxy-3-pentadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is SZKRXURMRYBQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H90NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h43H,6-42H2,1-5H3.
What are the key properties of (2-henicosanoyloxy-3-pentadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(2-henicosanoyloxy-3-pentadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 776.18 g/mol, XLogP of 12.65, 43 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-henicosanoyloxy-3-pentadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165298477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).