2-[hydroxy-[(2R)-2-icosanoyloxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C42H83NO8P+ — CID 134766844

About 2-[hydroxy-[(2R)-2-icosanoyloxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-icosanoyloxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 134766844) has the molecular formula C42H83NO8P+ and a molecular weight of 761.10 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-icosanoyloxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-icosanoyloxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134766844
• Molecular Formula: C42H83NO8P+
• Molecular Weight: 761.10 g/mol
• Exact Mass: 760.59
• IUPAC Name: 2-[hydroxy-[(2R)-2-icosanoyloxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h13,15,40H,6-12,14,16-39H2,1-5H3/p+1/b15-13+/t40-/m1/s1
• InChIKey: SJLGFZBXPQKJIH-ANQJGHBWSA-O
• XLogP: 11.80
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.10
LogP ≤ 5	11.80
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-[(2R)-2-icosanoyloxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-icosanoyloxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 134766844) is 2-[hydroxy-[(2R)-2-icosanoyloxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-icosanoyloxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-icosanoyloxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(2R)-2-icosanoyloxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is SJLGFZBXPQKJIH-ANQJGHBWSA-O. The full InChI is InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h13,15,40H,6-12,14,16-39H2,1-5H3/p+1/b15-13+/t40-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-icosanoyloxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-icosanoyloxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 761.10 g/mol, XLogP of 11.80, 39 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-icosanoyloxy-3-[(E)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134766844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).