2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium

C57H108N2O6P+ — CID 138198696

About 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138198696) has the molecular formula C57H108N2O6P+ and a molecular weight of 948.47 g/mol. Its IUPAC name is 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138198696
• Molecular Formula: C57H108N2O6P+
• Molecular Weight: 948.47 g/mol
• Exact Mass: 947.79
• IUPAC Name: 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H107N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-32-34-36-38-40-42-44-46-48-50-56(60)55(54-65-66(62,63)64-53-52-59(3,4)5)58-57(61)51-49-47-45-43-41-39-37-35-33-30-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,32,34,40,42,48,50,55-56,60H,6-8,10,12-14,16,18-31,33,35-39,41,43-47,49,51-54H2,1-5H3,(H-,58,61,62,63)/p+1/b11-9-,17-15-,34-32+,42-40+,50-48+
• InChIKey: KXHVAWNCTAHSQD-QIBLNKIDSA-O
• XLogP: 16.54
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 50
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.47
LogP ≤ 5	16.54
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-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138198696) is 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is KXHVAWNCTAHSQD-QIBLNKIDSA-O. The full InChI is InChI=1S/C57H107N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-32-34-36-38-40-42-44-46-48-50-56(60)55(54-65-66(62,63)64-53-52-59(3,4)5)58-57(61)51-49-47-45-43-41-39-37-35-33-30-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,32,34,40,42,48,50,55-56,60H,6-8,10,12-14,16,18-31,33,35-39,41,43-47,49,51-54H2,1-5H3,(H-,58,61,62,63)/p+1/b11-9-,17-15-,34-32+,42-40+,50-48+.

What are the key properties of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 948.47 g/mol, XLogP of 16.54, 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-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]octacosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138198696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).