[2-[(Z)-heptadec-9-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C45H80NO7P — CID 138235085

About [2-[(Z)-heptadec-9-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(Z)-heptadec-9-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138235085) has the molecular formula C45H80NO7P and a molecular weight of 778.11 g/mol. Its IUPAC name is [2-[(Z)-heptadec-9-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(Z)-heptadec-9-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138235085
• Molecular Formula: C45H80NO7P
• Molecular Weight: 778.11 g/mol
• Exact Mass: 777.57
• IUPAC Name: [2-[(Z)-heptadec-9-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCC
• InChI: InChI=1S/C45H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46(3,4)5)53-45(47)38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,19-22,24-25,29,31,44H,6-7,9,11-13,15,17-18,23,26-28,30,32-43H2,1-5H3/b10-8-,16-14-,21-19-,22-20-,25-24-,31-29-
• InChIKey: PGPXDDBKXYLLEL-SEMWIXCZSA-N
• XLogP: 11.69
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.11
LogP ≤ 5	11.69
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 [2-[(Z)-heptadec-9-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(Z)-heptadec-9-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138235085) is [2-[(Z)-heptadec-9-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(Z)-heptadec-9-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(Z)-heptadec-9-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCC.

What is the InChIKey of [2-[(Z)-heptadec-9-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is PGPXDDBKXYLLEL-SEMWIXCZSA-N. The full InChI is InChI=1S/C45H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46(3,4)5)53-45(47)38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,19-22,24-25,29,31,44H,6-7,9,11-13,15,17-18,23,26-28,30,32-43H2,1-5H3/b10-8-,16-14-,21-19-,22-20-,25-24-,31-29-.

What are the key properties of [2-[(Z)-heptadec-9-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(Z)-heptadec-9-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 778.11 g/mol, XLogP of 11.69, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-heptadec-9-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138235085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).