[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H74NO7P — CID 138233786

About [3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138233786) has the molecular formula C44H74NO7P and a molecular weight of 760.05 g/mol. Its IUPAC name is [3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138233786
• Molecular Formula: C44H74NO7P
• Molecular Weight: 760.05 g/mol
• Exact Mass: 759.52
• IUPAC Name: [3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C44H74NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,43H,6-7,12-13,18-19,24-25,30-42H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-
• InChIKey: PCQNBPSXHSALBX-QIURYZFVSA-N
• XLogP: 10.85
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.05
LogP ≤ 5	10.85
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 [3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138233786) is [3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is PCQNBPSXHSALBX-QIURYZFVSA-N. The full InChI is InChI=1S/C44H74NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,43H,6-7,12-13,18-19,24-25,30-42H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-.

What are the key properties of [3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 760.05 g/mol, XLogP of 10.85, 35 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138233786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).