6,6-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium

C63H126NO12+ — CID 59411751

About 6,6-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium

6,6-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium (PubChem CID 59411751) has the molecular formula C63H126NO12+ and a molecular weight of 1089.70 g/mol. Its IUPAC name is 6,6-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium.

Molecular Properties

• Compound Name: 6,6-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium
• PubChem CID: 59411751
• Molecular Formula: C63H126NO12+
• Molecular Weight: 1089.70 g/mol
• Exact Mass: 1088.93
• IUPAC Name: 6,6-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium
• SMILES: CCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)CCCCCC(OCCOCCOCCOCCO)OCCOCCOCCOCCO)OCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C63H126NO12/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-44-73-61-62(74-45-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)60-64(3,4)41-37-35-36-40-63(75-58-56-71-54-52-69-50-48-67-46-42-65)76-59-57-72-55-53-70-51-49-68-47-43-66/h19-22,62-63,65-66H,5-18,23-61H2,1-4H3/q+1/b21-19-,22-20-
• InChIKey: FYOGNNJGLUOTTN-WRBBJXAJSA-N
• XLogP: 13.54
• TPSA: 132.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 67
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.70
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 6,6-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium?

The IUPAC name of 6,6-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium (CID 59411751) is 6,6-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium.

What is the SMILES notation for 6,6-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium?

The canonical SMILES for 6,6-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium is CCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)CCCCCC(OCCOCCOCCOCCO)OCCOCCOCCOCCO)OCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of 6,6-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium?

The InChIKey is FYOGNNJGLUOTTN-WRBBJXAJSA-N. The full InChI is InChI=1S/C63H126NO12/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-44-73-61-62(74-45-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)60-64(3,4)41-37-35-36-40-63(75-58-56-71-54-52-69-50-48-67-46-42-65)76-59-57-72-55-53-70-51-49-68-47-43-66/h19-22,62-63,65-66H,5-18,23-61H2,1-4H3/q+1/b21-19-,22-20-.

What are the key properties of 6,6-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium?

6,6-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium has a molecular weight of 1089.70 g/mol, XLogP of 13.54, 67 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium is sourced from PubChem (CID 59411751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).