2-[hydroxy-[(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C33H65NO8P+ — CID 139210948

About 2-[hydroxy-[(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 139210948) has the molecular formula C33H65NO8P+ and a molecular weight of 634.86 g/mol. Its IUPAC name is 2-[hydroxy-[(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 139210948
• Molecular Formula: C33H65NO8P+
• Molecular Weight: 634.86 g/mol
• Exact Mass: 634.44
• IUPAC Name: 2-[hydroxy-[(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C33H64NO8P/c1-6-8-10-12-14-16-17-18-20-22-24-26-33(36)42-31(30-41-43(37,38)40-28-27-34(3,4)5)29-39-32(35)25-23-21-19-15-13-11-9-7-2/h12,14,31H,6-11,13,15-30H2,1-5H3/p+1/b14-12+/t31-/m0/s1
• InChIKey: JIGIHEWJVVFYCZ-ROWXLNAWSA-O
• XLogP: 8.29
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.86
LogP ≤ 5	8.29
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': 'isolated_alkene', '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-[(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 139210948) is 2-[hydroxy-[(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCC/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is JIGIHEWJVVFYCZ-ROWXLNAWSA-O. The full InChI is InChI=1S/C33H64NO8P/c1-6-8-10-12-14-16-17-18-20-22-24-26-33(36)42-31(30-41-43(37,38)40-28-27-34(3,4)5)29-39-32(35)25-23-21-19-15-13-11-9-7-2/h12,14,31H,6-11,13,15-30H2,1-5H3/p+1/b14-12+/t31-/m0/s1.

What are the key properties of 2-[hydroxy-[(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 634.86 g/mol, XLogP of 8.29, 30 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2S)-2-[(E)-tetradec-9-enoyl]oxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 139210948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).