2-[[3-heptanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C39H75NO8P+ — CID 138271865

About 2-[[3-heptanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-heptanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138271865) has the molecular formula C39H75NO8P+ and a molecular weight of 717.00 g/mol. Its IUPAC name is 2-[[3-heptanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-heptanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138271865
• Molecular Formula: C39H75NO8P+
• Molecular Weight: 717.00 g/mol
• Exact Mass: 716.52
• IUPAC Name: 2-[[3-heptanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C39H74NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-39(42)48-37(35-45-38(41)31-29-11-9-7-2)36-47-49(43,44)46-34-33-40(3,4)5/h15-16,18-19,37H,6-14,17,20-36H2,1-5H3/p+1/b16-15-,19-18-
• InChIKey: UJQGZPIQFABASK-GJLVVWLQSA-O
• XLogP: 10.41
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.00
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	1
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-[[3-heptanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-heptanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138271865) is 2-[[3-heptanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-heptanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-heptanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[3-heptanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is UJQGZPIQFABASK-GJLVVWLQSA-O. The full InChI is InChI=1S/C39H74NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-39(42)48-37(35-45-38(41)31-29-11-9-7-2)36-47-49(43,44)46-34-33-40(3,4)5/h15-16,18-19,37H,6-14,17,20-36H2,1-5H3/p+1/b16-15-,19-18-.

What are the key properties of 2-[[3-heptanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-heptanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 717.00 g/mol, XLogP of 10.41, 35 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-heptanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138271865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).