[2-dodecanoyloxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H94NO7P — CID 165305309

About [2-dodecanoyloxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-dodecanoyloxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165305309) has the molecular formula C48H94NO7P and a molecular weight of 828.25 g/mol. Its IUPAC name is [2-dodecanoyloxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-dodecanoyloxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165305309
• Molecular Formula: C48H94NO7P
• Molecular Weight: 828.25 g/mol
• Exact Mass: 827.68
• IUPAC Name: [2-dodecanoyloxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C48H94NO7P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-15-13-11-9-7-2/h17-18,20-21,47H,6-16,19,22-46H2,1-5H3/b18-17-,21-20-
• InChIKey: UUMOQQWSJAJXKE-KSWDIIKGSA-N
• XLogP: 13.76
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.25
LogP ≤ 5	13.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-dodecanoyloxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-dodecanoyloxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165305309) is [2-dodecanoyloxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-dodecanoyloxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-dodecanoyloxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC.

What is the InChIKey of [2-dodecanoyloxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is UUMOQQWSJAJXKE-KSWDIIKGSA-N. The full InChI is InChI=1S/C48H94NO7P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-43-53-45-47(46-55-57(51,52)54-44-42-49(3,4)5)56-48(50)41-39-37-35-33-15-13-11-9-7-2/h17-18,20-21,47H,6-16,19,22-46H2,1-5H3/b18-17-,21-20-.

What are the key properties of [2-dodecanoyloxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-dodecanoyloxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 828.25 g/mol, XLogP of 13.76, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-dodecanoyloxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165305309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).