2-[hydroxy-[(2R)-3-octadecoxy-2-(1,2-oxazol-3-yloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium

C29H58N2O7P+ — CID 14482113

About 2-[hydroxy-[(2R)-3-octadecoxy-2-(1,2-oxazol-3-yloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-octadecoxy-2-(1,2-oxazol-3-yloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 14482113) has the molecular formula C29H58N2O7P+ and a molecular weight of 577.76 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-octadecoxy-2-(1,2-oxazol-3-yloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-octadecoxy-2-(1,2-oxazol-3-yloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 14482113
• Molecular Formula: C29H58N2O7P+
• Molecular Weight: 577.76 g/mol
• Exact Mass: 577.40
• IUPAC Name: 2-[hydroxy-[(2R)-3-octadecoxy-2-(1,2-oxazol-3-yloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)Oc1ccon1
• InChI: 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/p+1/t28-/m1/s1
• InChIKey: HXOGHHNOAYLIBS-MUUNZHRXSA-O
• XLogP: 7.54
• TPSA: 100.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.76
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-3-octadecoxy-2-(1,2-oxazol-3-yloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-octadecoxy-2-(1,2-oxazol-3-yloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 14482113) is 2-[hydroxy-[(2R)-3-octadecoxy-2-(1,2-oxazol-3-yloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-3-octadecoxy-2-(1,2-oxazol-3-yloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-3-octadecoxy-2-(1,2-oxazol-3-yloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)Oc1ccon1.

What is the InChIKey of 2-[hydroxy-[(2R)-3-octadecoxy-2-(1,2-oxazol-3-yloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is HXOGHHNOAYLIBS-MUUNZHRXSA-O. 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/p+1/t28-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-3-octadecoxy-2-(1,2-oxazol-3-yloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-octadecoxy-2-(1,2-oxazol-3-yloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 577.76 g/mol, XLogP of 7.54, 28 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-3-octadecoxy-2-(1,2-oxazol-3-yloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 14482113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).