[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C42H78NO7P — CID 138156553

About [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138156553) has the molecular formula C42H78NO7P and a molecular weight of 740.06 g/mol. Its IUPAC name is [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138156553
• Molecular Formula: C42H78NO7P
• Molecular Weight: 740.06 g/mol
• Exact Mass: 739.55
• IUPAC Name: [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C42H78NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,41H,6-7,9,11-13,15,17-18,21,24-40H2,1-5H3/b10-8-,16-14-,20-19-,23-22-
• InChIKey: FWIHVIHSWCIVTF-DRJPRSGJSA-N
• XLogP: 10.97
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.06
LogP ≤ 5	10.97
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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138156553) is [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is FWIHVIHSWCIVTF-DRJPRSGJSA-N. The full InChI is InChI=1S/C42H78NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,41H,6-7,9,11-13,15,17-18,21,24-40H2,1-5H3/b10-8-,16-14-,20-19-,23-22-.

What are the key properties of [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 740.06 g/mol, XLogP of 10.97, 37 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138156553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).