2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium

C49H98NO5+ — CID 142827904

About 2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium

2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium (PubChem CID 142827904) has the molecular formula C49H98NO5+ and a molecular weight of 781.32 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium.

Molecular Properties

• Compound Name: 2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium
• PubChem CID: 142827904
• Molecular Formula: C49H98NO5+
• Molecular Weight: 781.32 g/mol
• Exact Mass: 780.74
• IUPAC Name: 2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium
• SMILES: CCCCCCC/C=C\CCCCCCCCCOC(COCCCCCCCCCC/C=C\CCCCCCCC)C[N+](C)(C)CCOCCOCCO
• InChI: InChI=1S/C49H98NO5/c1-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-41-54-48-49(47-50(3,4)39-43-52-45-46-53-44-40-51)55-42-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-2/h18-21,49,51H,5-17,22-48H2,1-4H3/q+1/b20-18-,21-19-
• InChIKey: AQMOAKWTEOKZHM-AUYXYSRISA-N
• XLogP: 13.35
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 47
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.32
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium?

The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium (CID 142827904) is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium.

What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium?

The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium is CCCCCCC/C=C\CCCCCCCCCOC(COCCCCCCCCCC/C=C\CCCCCCCC)C[N+](C)(C)CCOCCOCCO.

What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium?

The InChIKey is AQMOAKWTEOKZHM-AUYXYSRISA-N. The full InChI is InChI=1S/C49H98NO5/c1-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-41-54-48-49(47-50(3,4)39-43-52-45-46-53-44-40-51)55-42-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-2/h18-21,49,51H,5-17,22-48H2,1-4H3/q+1/b20-18-,21-19-.

What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium?

2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium has a molecular weight of 781.32 g/mol, XLogP of 13.35, 47 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium is sourced from PubChem (CID 142827904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).