[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C70H128NO8P — CID 164502351

About [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164502351) has the molecular formula C70H128NO8P and a molecular weight of 1142.77 g/mol. Its IUPAC name is [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164502351
• Molecular Formula: C70H128NO8P
• Molecular Weight: 1142.77 g/mol
• Exact Mass: 1141.94
• IUPAC Name: [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C70H128NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-50-52-54-56-58-60-62-69(72)76-66-68(67-78-80(74,75)77-65-64-71(3,4)5)79-70(73)63-61-59-57-55-53-51-48-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-24,48,53,55,68H,6-8,10,12-14,16,19,22,25-47,49-52,54,56-67H2,1-5H3/b11-9-,17-15-,20-18-,24-23-,48-21-,55-53-
• InChIKey: ZJXZMRYYKZRUKT-OKUCEGHRSA-N
• XLogP: 20.97
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 62
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1142.77
LogP ≤ 5	20.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164502351) is [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZJXZMRYYKZRUKT-OKUCEGHRSA-N. The full InChI is InChI=1S/C70H128NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-50-52-54-56-58-60-62-69(72)76-66-68(67-78-80(74,75)77-65-64-71(3,4)5)79-70(73)63-61-59-57-55-53-51-48-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-24,48,53,55,68H,6-8,10,12-14,16,19,22,25-47,49-52,54,56-67H2,1-5H3/b11-9-,17-15-,20-18-,24-23-,48-21-,55-53-.

What are the key properties of [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1142.77 g/mol, XLogP of 20.97, 62 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164502351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).