2-[hydroxy-[3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium

C55H110N2O6P+ — CID 138134417

About 2-[hydroxy-[3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138134417) has the molecular formula C55H110N2O6P+ and a molecular weight of 926.47 g/mol. Its IUPAC name is 2-[hydroxy-[3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138134417
• Molecular Formula: C55H110N2O6P+
• Molecular Weight: 926.47 g/mol
• Exact Mass: 925.81
• IUPAC Name: 2-[hydroxy-[3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H109N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-54(58)53(52-63-64(60,61)62-51-50-57(3,4)5)56-55(59)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,53-54,58H,6-8,10,12-14,16,18-52H2,1-5H3,(H-,56,59,60,61)/p+1/b11-9-,17-15-
• InChIKey: CFROINWHSQOHJR-XINOORGGSA-O
• XLogP: 16.43
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 51
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.47
LogP ≤ 5	16.43
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-[3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138134417) is 2-[hydroxy-[3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium?

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

What is the InChIKey of 2-[hydroxy-[3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is CFROINWHSQOHJR-XINOORGGSA-O. The full InChI is InChI=1S/C55H109N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-54(58)53(52-63-64(60,61)62-51-50-57(3,4)5)56-55(59)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,53-54,58H,6-8,10,12-14,16,18-52H2,1-5H3,(H-,56,59,60,61)/p+1/b11-9-,17-15-.

What are the key properties of 2-[hydroxy-[3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 926.47 g/mol, XLogP of 16.43, 51 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138134417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).