[(2R)-2-(hexadecanoylamino)-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C42H87N2O6P — CID 11136403

IUPAC[(2R)-2-(hexadecanoylamino)-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-48-39-41(40-50-51(46,47)49-38-36-44(3,4)5)43-42(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3,(H-,43,45,46,47)/t41-/m1/s1
InChIKeyCFJZFSABZRMWIK-VQJSHJPSSA-N
MW747.14 g/mol
LogP11.44
Rot. Bonds41

About [(2R)-2-(hexadecanoylamino)-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-(hexadecanoylamino)-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 11136403) has the molecular formula C42H87N2O6P and a molecular weight of 747.14 g/mol. Its IUPAC name is [(2R)-2-(hexadecanoylamino)-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2-(hexadecanoylamino)-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID11136403
Molecular FormulaC42H87N2O6P
Molecular Weight747.14 g/mol
Exact Mass746.63
IUPAC Name[(2R)-2-(hexadecanoylamino)-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-48-39-41(40-50-51(46,47)49-38-36-44(3,4)5)43-42(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3,(H-,43,45,46,47)/t41-/m1/s1
InChIKeyCFJZFSABZRMWIK-VQJSHJPSSA-N
XLogP11.44
TPSA96.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.14
LogP ≤ 511.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze [(2R)-2-(hexadecanoylamino)-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-hydroxy-2-(octadecanoylamino)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 59982936
(2-docosanoyloxy-3-tridecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165218178
(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
(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-(hexadecanoylamino)-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-2-(hexadecanoylamino)-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 11136403) is [(2R)-2-(hexadecanoylamino)-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-2-(hexadecanoylamino)-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-2-(hexadecanoylamino)-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-(hexadecanoylamino)-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is CFJZFSABZRMWIK-VQJSHJPSSA-N. The full InChI is InChI=1S/C42H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-48-39-41(40-50-51(46,47)49-38-36-44(3,4)5)43-42(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3,(H-,43,45,46,47)/t41-/m1/s1.
What are the key properties of [(2R)-2-(hexadecanoylamino)-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-2-(hexadecanoylamino)-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 747.14 g/mol, XLogP of 11.44, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(hexadecanoylamino)-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 11136403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).