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

C41H80N2O6P+ — CID 138257393

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

2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(tridecanoylamino)tricosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138257393) has the molecular formula C41H80N2O6P+ and a molecular weight of 728.07 g/mol. Its IUPAC name is 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(tridecanoylamino)tricosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(tridecanoylamino)tricosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138257393
• Molecular Formula: C41H80N2O6P+
• Molecular Weight: 728.07 g/mol
• Exact Mass: 727.57
• IUPAC Name: 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(tridecanoylamino)tricosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C41H79N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-40(44)39(38-49-50(46,47)48-37-36-43(3,4)5)42-41(45)35-33-31-29-27-17-15-13-11-9-7-2/h21-22,25-26,32,34,39-40,44H,6-20,23-24,27-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b22-21+,26-25+,34-32+
• InChIKey: RXLQZHCTKYYUPN-ZKVTZSQISA-O
• XLogP: 10.74
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.07
LogP ≤ 5	10.74
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-(tridecanoylamino)tricosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(tridecanoylamino)tricosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138257393) is 2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(tridecanoylamino)tricosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium.

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

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

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

The InChIKey is RXLQZHCTKYYUPN-ZKVTZSQISA-O. The full InChI is InChI=1S/C41H79N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-40(44)39(38-49-50(46,47)48-37-36-43(3,4)5)42-41(45)35-33-31-29-27-17-15-13-11-9-7-2/h21-22,25-26,32,34,39-40,44H,6-20,23-24,27-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b22-21+,26-25+,34-32+.

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

2-[hydroxy-[(4E,8E,12E)-3-hydroxy-2-(tridecanoylamino)tricosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 728.07 g/mol, XLogP of 10.74, 36 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-(tridecanoylamino)tricosa-4,8,12-trienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138257393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).