[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C70H122NO8P — CID 164505091

About [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164505091) has the molecular formula C70H122NO8P and a molecular weight of 1136.72 g/mol. Its IUPAC name is [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164505091
• Molecular Formula: C70H122NO8P
• Molecular Weight: 1136.72 g/mol
• Exact Mass: 1135.89
• IUPAC Name: [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C70H122NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-53-55-57-59-61-63-70(73)79-68(67-78-80(74,75)77-65-64-71(3,4)5)66-76-69(72)62-60-58-56-54-52-50-48-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-22,24-25,27-28,30-31,33-34,48,68H,6-7,9,11-13,18-19,23,26,29,32,35-47,49-67H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,25-24-,28-27-,31-30-,34-33-,48-21-
• InChIKey: ZPIBSECWWNMAOW-RMBLYCEYSA-N
• XLogP: 20.30
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 59
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1136.72
LogP ≤ 5	20.30
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 [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164505091) is [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZPIBSECWWNMAOW-RMBLYCEYSA-N. The full InChI is InChI=1S/C70H122NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-53-55-57-59-61-63-70(73)79-68(67-78-80(74,75)77-65-64-71(3,4)5)66-76-69(72)62-60-58-56-54-52-50-48-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-22,24-25,27-28,30-31,33-34,48,68H,6-7,9,11-13,18-19,23,26,29,32,35-47,49-67H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,25-24-,28-27-,31-30-,34-33-,48-21-.

What are the key properties of [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1136.72 g/mol, XLogP of 20.30, 59 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164505091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).