[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H90NO7P — CID 165255099

About [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165255099) has the molecular formula C48H90NO7P and a molecular weight of 824.22 g/mol. Its IUPAC name is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165255099
• Molecular Formula: C48H90NO7P
• Molecular Weight: 824.22 g/mol
• Exact Mass: 823.65
• IUPAC Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H90NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,30,34,36,47H,6-8,10,12-14,16,18-20,22-29,31-33,35,37-46H2,1-5H3/b11-9-,17-15-,30-21-,36-34-
• InChIKey: MJQANVFCHOJNIC-BAEOKRFFSA-N
• XLogP: 13.31
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.22
LogP ≤ 5	13.31
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-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165255099) is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is MJQANVFCHOJNIC-BAEOKRFFSA-N. The full InChI is InChI=1S/C48H90NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,30,34,36,47H,6-8,10,12-14,16,18-20,22-29,31-33,35,37-46H2,1-5H3/b11-9-,17-15-,30-21-,36-34-.

What are the key properties of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 824.22 g/mol, XLogP of 13.31, 43 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165255099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).