2-[2-[2-[(Z)-docos-13-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C35H65NO5P+ — CID 164889616

About 2-[2-[2-[(Z)-docos-13-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[2-[2-[(Z)-docos-13-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 164889616) has the molecular formula C35H65NO5P+ and a molecular weight of 610.88 g/mol. Its IUPAC name is 2-[2-[2-[(Z)-docos-13-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[2-[2-[(Z)-docos-13-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164889616
• Molecular Formula: C35H65NO5P+
• Molecular Weight: 610.88 g/mol
• Exact Mass: 610.46
• IUPAC Name: 2-[2-[2-[(Z)-docos-13-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCOc1ccccc1CCOP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C35H64NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-31-39-35-28-25-24-27-34(35)29-32-40-42(37,38)41-33-30-36(2,3)4/h12-13,24-25,27-28H,5-11,14-23,26,29-33H2,1-4H3/p+1/b13-12-
• InChIKey: ZAYBHFKKCWKAFO-SEYXRHQNSA-O
• XLogP: 10.05
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 29
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.88
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[2-[2-[(Z)-docos-13-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[2-[2-[(Z)-docos-13-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 164889616) is 2-[2-[2-[(Z)-docos-13-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[2-[2-[(Z)-docos-13-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[2-[2-[(Z)-docos-13-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C\CCCCCCCCCCCCOc1ccccc1CCOP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[2-[2-[(Z)-docos-13-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZAYBHFKKCWKAFO-SEYXRHQNSA-O. The full InChI is InChI=1S/C35H64NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-31-39-35-28-25-24-27-34(35)29-32-40-42(37,38)41-33-30-36(2,3)4/h12-13,24-25,27-28H,5-11,14-23,26,29-33H2,1-4H3/p+1/b13-12-.

What are the key properties of 2-[2-[2-[(Z)-docos-13-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[2-[2-[(Z)-docos-13-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 610.88 g/mol, XLogP of 10.05, 29 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(Z)-docos-13-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164889616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).