[3-octadecoxy-2-(1,2-oxazol-3-yloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

C29H57N2O7P — CID 14482110

IUPAC[3-octadecoxy-2-(1,2-oxazol-3-yloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)Oc1ccon1
InChIInChI=1S/C29H57N2O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-34-26-28(38-29-21-24-35-30-29)27-37-39(32,33)36-25-22-31(2,3)4/h21,24,28H,5-20,22-23,25-27H2,1-4H3
InChIKeyHXOGHHNOAYLIBS-UHFFFAOYSA-N
MW576.76 g/mol
LogP6.91
Rot. Bonds28

About [3-octadecoxy-2-(1,2-oxazol-3-yloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-octadecoxy-2-(1,2-oxazol-3-yloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 14482110) has the molecular formula C29H57N2O7P and a molecular weight of 576.76 g/mol. Its IUPAC name is [3-octadecoxy-2-(1,2-oxazol-3-yloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-octadecoxy-2-(1,2-oxazol-3-yloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID14482110
Molecular FormulaC29H57N2O7P
Molecular Weight576.76 g/mol
Exact Mass576.39
IUPAC Name[3-octadecoxy-2-(1,2-oxazol-3-yloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)Oc1ccon1
InChIInChI=1S/C29H57N2O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-34-26-28(38-29-21-24-35-30-29)27-37-39(32,33)36-25-22-31(2,3)4/h21,24,28H,5-20,22-23,25-27H2,1-4H3
InChIKeyHXOGHHNOAYLIBS-UHFFFAOYSA-N
XLogP6.91
TPSA103.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.76
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [3-octadecoxy-2-(1,2-oxazol-3-yloxy)propyl] 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

2-[hydroxy-[(2R)-3-octadecoxy-2-(1,2-oxazol-3-yloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 14482113
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440
[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779437
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988
[(2R)-2-ethoxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779416
[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172855703
(2-butanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165230799
[(2S)-2-butanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87401997
(3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 159328143
(2-amino-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 10255716

Frequently Asked Questions

What is the IUPAC name of [3-octadecoxy-2-(1,2-oxazol-3-yloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-octadecoxy-2-(1,2-oxazol-3-yloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 14482110) is [3-octadecoxy-2-(1,2-oxazol-3-yloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-octadecoxy-2-(1,2-oxazol-3-yloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-octadecoxy-2-(1,2-oxazol-3-yloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)Oc1ccon1.
What is the InChIKey of [3-octadecoxy-2-(1,2-oxazol-3-yloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is HXOGHHNOAYLIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57N2O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-34-26-28(38-29-21-24-35-30-29)27-37-39(32,33)36-25-22-31(2,3)4/h21,24,28H,5-20,22-23,25-27H2,1-4H3.
What are the key properties of [3-octadecoxy-2-(1,2-oxazol-3-yloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-octadecoxy-2-(1,2-oxazol-3-yloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 576.76 g/mol, XLogP of 6.91, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-octadecoxy-2-(1,2-oxazol-3-yloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 14482110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).