2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium

C49H98NO6+ — CID 24898475

About 2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium

2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium (PubChem CID 24898475) has the molecular formula C49H98NO6+ and a molecular weight of 797.32 g/mol. Its IUPAC name is 2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium.

Molecular Properties

• Compound Name: 2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium
• PubChem CID: 24898475
• Molecular Formula: C49H98NO6+
• Molecular Weight: 797.32 g/mol
• Exact Mass: 796.74
• IUPAC Name: 2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium
• SMILES: CCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)CCOCCOCCOCCO)OCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C49H98NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-55-48-49(47-50(3,4)37-41-52-43-45-54-46-44-53-42-38-51)56-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,49,51H,5-18,23-48H2,1-4H3/q+1/b21-19-,22-20-
• InChIKey: JSHWJNWIPRUYLY-WRBBJXAJSA-N
• XLogP: 12.58
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.32
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium?

The IUPAC name of 2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium (CID 24898475) is 2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium.

What is the SMILES notation for 2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium?

The canonical SMILES for 2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium is CCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)CCOCCOCCOCCO)OCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of 2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium?

The InChIKey is JSHWJNWIPRUYLY-WRBBJXAJSA-N. The full InChI is InChI=1S/C49H98NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-55-48-49(47-50(3,4)37-41-52-43-45-54-46-44-53-42-38-51)56-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,49,51H,5-18,23-48H2,1-4H3/q+1/b21-19-,22-20-.

What are the key properties of 2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium?

2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium has a molecular weight of 797.32 g/mol, XLogP of 12.58, 48 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium is sourced from PubChem (CID 24898475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).