[(2S)-2-octadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H90NO7P — CID 24779327

IUPAC[(2S)-2-octadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h43H,6-42H2,1-5H3/t43-/m0/s1
InChIKeyBKEDGKIMIUGHDV-QLKFWGTOSA-N
MW776.18 g/mol
LogP12.65
Rot. Bonds43

About [(2S)-2-octadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-2-octadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24779327) has the molecular formula C44H90NO7P and a molecular weight of 776.18 g/mol. Its IUPAC name is [(2S)-2-octadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S)-2-octadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID24779327
Molecular FormulaC44H90NO7P
Molecular Weight776.18 g/mol
Exact Mass775.65
IUPAC Name[(2S)-2-octadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h43H,6-42H2,1-5H3/t43-/m0/s1
InChIKeyBKEDGKIMIUGHDV-QLKFWGTOSA-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 [(2S)-2-octadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S)-2-octadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 24779327) is [(2S)-2-octadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S)-2-octadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S)-2-octadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2-octadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is BKEDGKIMIUGHDV-QLKFWGTOSA-N. The full InChI is InChI=1S/C44H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h43H,6-42H2,1-5H3/t43-/m0/s1.
What are the key properties of [(2S)-2-octadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S)-2-octadecanoyloxy-3-octadecoxypropyl] 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 [(2S)-2-octadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24779327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).