[3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C43H78NO7P — CID 165284196

About [3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165284196) has the molecular formula C43H78NO7P and a molecular weight of 752.07 g/mol. Its IUPAC name is [3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165284196
• Molecular Formula: C43H78NO7P
• Molecular Weight: 752.07 g/mol
• Exact Mass: 751.55
• IUPAC Name: [3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC
• InChI: InChI=1S/C43H78NO7P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44(3,4)5)51-43(45)36-34-32-30-15-13-11-9-7-2/h8,10,14,16,18-19,21-22,24-25,42H,6-7,9,11-13,15,17,20,23,26-41H2,1-5H3/b10-8-,16-14-,19-18-,22-21-,25-24-
• InChIKey: QVNXZFHIKGERII-ZNPRUWOESA-N
• XLogP: 11.14
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.07
LogP ≤ 5	11.14
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-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165284196) is [3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is QVNXZFHIKGERII-ZNPRUWOESA-N. The full InChI is InChI=1S/C43H78NO7P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44(3,4)5)51-43(45)36-34-32-30-15-13-11-9-7-2/h8,10,14,16,18-19,21-22,24-25,42H,6-7,9,11-13,15,17,20,23,26-41H2,1-5H3/b10-8-,16-14-,19-18-,22-21-,25-24-.

What are the key properties of [3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 752.07 g/mol, XLogP of 11.14, 37 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165284196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).