[2-hexadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C40H74NO7P — CID 165230467

About [2-hexadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-hexadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165230467) has the molecular formula C40H74NO7P and a molecular weight of 712.01 g/mol. Its IUPAC name is [2-hexadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-hexadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165230467
• Molecular Formula: C40H74NO7P
• Molecular Weight: 712.01 g/mol
• Exact Mass: 711.52
• IUPAC Name: [2-hexadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C40H74NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,39H,6-7,9,11-13,15,17-19,21,23-25,27,29-38H2,1-5H3/b10-8-,16-14-,22-20-,28-26-
• InChIKey: IQHRJQZDCMCOCH-LGUFLKDESA-N
• XLogP: 10.19
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.01
LogP ≤ 5	10.19
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-hexadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-hexadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165230467) is [2-hexadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-hexadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-hexadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [2-hexadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is IQHRJQZDCMCOCH-LGUFLKDESA-N. The full InChI is InChI=1S/C40H74NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,39H,6-7,9,11-13,15,17-19,21,23-25,27,29-38H2,1-5H3/b10-8-,16-14-,22-20-,28-26-.

What are the key properties of [2-hexadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-hexadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 712.01 g/mol, XLogP of 10.19, 35 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hexadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165230467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).