2-[hydroxy-[2-[(1Z,9Z)-octadeca-1,9-dienoxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C44H81NO7P+ — CID 53478830

About 2-[hydroxy-[2-[(1Z,9Z)-octadeca-1,9-dienoxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-[(1Z,9Z)-octadeca-1,9-dienoxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 53478830) has the molecular formula C44H81NO7P+ and a molecular weight of 767.11 g/mol. Its IUPAC name is 2-[hydroxy-[2-[(1Z,9Z)-octadeca-1,9-dienoxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[2-[(1Z,9Z)-octadeca-1,9-dienoxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 53478830
• Molecular Formula: C44H81NO7P+
• Molecular Weight: 767.11 g/mol
• Exact Mass: 766.57
• IUPAC Name: 2-[hydroxy-[2-[(1Z,9Z)-octadeca-1,9-dienoxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O/C=C\CCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,27,29,36,39,43H,6-14,16,18-19,24-26,28,30-35,37-38,40-42H2,1-5H3/p+1/b17-15-,22-20-,23-21-,29-27-,39-36-
• InChIKey: KNUHCOXKVDQBIW-UPRXZTSASA-O
• XLogP: 12.51
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.11
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[2-[(1Z,9Z)-octadeca-1,9-dienoxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[2-[(1Z,9Z)-octadeca-1,9-dienoxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 53478830) is 2-[hydroxy-[2-[(1Z,9Z)-octadeca-1,9-dienoxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[2-[(1Z,9Z)-octadeca-1,9-dienoxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[2-[(1Z,9Z)-octadeca-1,9-dienoxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O/C=C\CCCCCC/C=C\CCCCCCCC.

What is the InChIKey of 2-[hydroxy-[2-[(1Z,9Z)-octadeca-1,9-dienoxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is KNUHCOXKVDQBIW-UPRXZTSASA-O. The full InChI is InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,27,29,36,39,43H,6-14,16,18-19,24-26,28,30-35,37-38,40-42H2,1-5H3/p+1/b17-15-,22-20-,23-21-,29-27-,39-36-.

What are the key properties of 2-[hydroxy-[2-[(1Z,9Z)-octadeca-1,9-dienoxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[2-[(1Z,9Z)-octadeca-1,9-dienoxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 767.11 g/mol, XLogP of 12.51, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[2-[(1Z,9Z)-octadeca-1,9-dienoxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 53478830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).