2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium

C55H108N2O6P+ — CID 138230945

About 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138230945) has the molecular formula C55H108N2O6P+ and a molecular weight of 924.45 g/mol. Its IUPAC name is 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138230945
• Molecular Formula: C55H108N2O6P+
• Molecular Weight: 924.45 g/mol
• Exact Mass: 923.79
• IUPAC Name: 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H107N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-45-47-49-55(59)56-53(52-63-64(60,61)62-51-50-57(3,4)5)54(58)48-46-44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,38,40,46,48,53-54,58H,6-29,31,33-37,39,41-45,47,49-52H2,1-5H3,(H-,56,59,60,61)/p+1/b32-30+,40-38+,48-46+
• InChIKey: OTPRRKIWMNJNAZ-UBOPDHLJSA-O
• XLogP: 16.20
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 50
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.45
LogP ≤ 5	16.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138230945) is 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is OTPRRKIWMNJNAZ-UBOPDHLJSA-O. The full InChI is InChI=1S/C55H107N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-45-47-49-55(59)56-53(52-63-64(60,61)62-51-50-57(3,4)5)54(58)48-46-44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,38,40,46,48,53-54,58H,6-29,31,33-37,39,41-45,47,49-52H2,1-5H3,(H-,56,59,60,61)/p+1/b32-30+,40-38+,48-46+.

What are the key properties of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 924.45 g/mol, XLogP of 16.20, 50 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)pentacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138230945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).