[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C43H82NO7P — CID 165291640

About [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165291640) has the molecular formula C43H82NO7P and a molecular weight of 756.10 g/mol. Its IUPAC name is [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165291640
• Molecular Formula: C43H82NO7P
• Molecular Weight: 756.10 g/mol
• Exact Mass: 755.58
• IUPAC Name: [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCC/C=C\C/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C43H82NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44(3,4)5)51-43(45)36-34-32-30-28-26-17-15-13-11-9-7-2/h13,15-16,18,20-21,42H,6-12,14,17,19,22-41H2,1-5H3/b15-13-,18-16-,21-20-
• InChIKey: RYPCCSWTJVAUPO-SKYXVPILSA-N
• XLogP: 11.58
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.10
LogP ≤ 5	11.58
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-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165291640) is [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCC/C=C\C/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is RYPCCSWTJVAUPO-SKYXVPILSA-N. The full InChI is InChI=1S/C43H82NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44(3,4)5)51-43(45)36-34-32-30-28-26-17-15-13-11-9-7-2/h13,15-16,18,20-21,42H,6-12,14,17,19,22-41H2,1-5H3/b15-13-,18-16-,21-20-.

What are the key properties of [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 756.10 g/mol, XLogP of 11.58, 39 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165291640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).