[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]-2-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C62H116NO7P — CID 165296655

About [3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]-2-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]-2-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165296655) has the molecular formula C62H116NO7P and a molecular weight of 1018.58 g/mol. Its IUPAC name is [3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]-2-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]-2-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165296655
• Molecular Formula: C62H116NO7P
• Molecular Weight: 1018.58 g/mol
• Exact Mass: 1017.85
• IUPAC Name: [3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]-2-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H116NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-35-37-39-41-43-45-47-49-51-53-55-62(64)70-61(60-69-71(65,66)68-58-56-63(3,4)5)59-67-57-54-52-50-48-46-44-42-40-38-36-34-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,34,36,61H,6-8,10,12-14,16,18-20,22,24-26,28,30-33,35,37-60H2,1-5H3/b11-9-,17-15-,23-21-,29-27-,36-34-
• InChIKey: SSFVYCYTEKOAEZ-ADBLPBBCSA-N
• XLogP: 18.55
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 56
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.58
LogP ≤ 5	18.55
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,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]-2-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]-2-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165296655) is [3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]-2-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]-2-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]-2-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]-2-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is SSFVYCYTEKOAEZ-ADBLPBBCSA-N. The full InChI is InChI=1S/C62H116NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-35-37-39-41-43-45-47-49-51-53-55-62(64)70-61(60-69-71(65,66)68-58-56-63(3,4)5)59-67-57-54-52-50-48-46-44-42-40-38-36-34-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,34,36,61H,6-8,10,12-14,16,18-20,22,24-26,28,30-33,35,37-60H2,1-5H3/b11-9-,17-15-,23-21-,29-27-,36-34-.

What are the key properties of [3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]-2-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]-2-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1018.58 g/mol, XLogP of 18.55, 56 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]-2-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165296655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).