[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C45H76NO8P — CID 138127227

About [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138127227) has the molecular formula C45H76NO8P and a molecular weight of 790.08 g/mol. Its IUPAC name is [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138127227
• Molecular Formula: C45H76NO8P
• Molecular Weight: 790.08 g/mol
• Exact Mass: 789.53
• IUPAC Name: [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C45H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h9,11,15-18,21-24,28,30,34,36,43H,6-8,10,12-14,19-20,25-27,29,31-33,35,37-42H2,1-5H3/b11-9-,17-15-,18-16-,23-21-,24-22-,30-28-,36-34-
• InChIKey: BJOWXCQRHVVEOD-LIMOKOQJSA-N
• XLogP: 10.99
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.08
LogP ≤ 5	10.99
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)-nonadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138127227) is [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

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

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

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

The InChIKey is BJOWXCQRHVVEOD-LIMOKOQJSA-N. The full InChI is InChI=1S/C45H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h9,11,15-18,21-24,28,30,34,36,43H,6-8,10,12-14,19-20,25-27,29,31-33,35,37-42H2,1-5H3/b11-9-,17-15-,18-16-,23-21-,24-22-,30-28-,36-34-.

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

[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 790.08 g/mol, XLogP of 10.99, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138127227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).