2,3-bis[(Z)-hexadec-11-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium

C45H90NO6+ — CID 24898691

About 2,3-bis[(Z)-hexadec-11-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium

2,3-bis[(Z)-hexadec-11-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium (PubChem CID 24898691) has the molecular formula C45H90NO6+ and a molecular weight of 741.22 g/mol. Its IUPAC name is 2,3-bis[(Z)-hexadec-11-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium.

Molecular Properties

• Compound Name: 2,3-bis[(Z)-hexadec-11-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium
• PubChem CID: 24898691
• Molecular Formula: C45H90NO6+
• Molecular Weight: 741.22 g/mol
• Exact Mass: 740.68
• IUPAC Name: 2,3-bis[(Z)-hexadec-11-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium
• SMILES: CCCC/C=C\CCCCCCCCCCOCC(C[N+](C)(C)CCOCCOCCOCCO)OCCCCCCCCCC/C=C\CCCC
• InChI: InChI=1S/C45H90NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-51-44-45(43-46(3,4)33-37-48-39-41-50-42-40-49-38-34-47)52-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h11-14,45,47H,5-10,15-44H2,1-4H3/q+1/b13-11-,14-12-
• InChIKey: GXQOBROJCLGPNV-XSYHWHKQSA-N
• XLogP: 11.02
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.22
LogP ≤ 5	11.02
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)-hexadec-11-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium?

The IUPAC name of 2,3-bis[(Z)-hexadec-11-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium (CID 24898691) is 2,3-bis[(Z)-hexadec-11-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium.

What is the SMILES notation for 2,3-bis[(Z)-hexadec-11-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium?

The canonical SMILES for 2,3-bis[(Z)-hexadec-11-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium is CCCC/C=C\CCCCCCCCCCOCC(C[N+](C)(C)CCOCCOCCOCCO)OCCCCCCCCCC/C=C\CCCC.

What is the InChIKey of 2,3-bis[(Z)-hexadec-11-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium?

The InChIKey is GXQOBROJCLGPNV-XSYHWHKQSA-N. The full InChI is InChI=1S/C45H90NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-51-44-45(43-46(3,4)33-37-48-39-41-50-42-40-49-38-34-47)52-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h11-14,45,47H,5-10,15-44H2,1-4H3/q+1/b13-11-,14-12-.

What are the key properties of 2,3-bis[(Z)-hexadec-11-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium?

2,3-bis[(Z)-hexadec-11-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium has a molecular weight of 741.22 g/mol, XLogP of 11.02, 44 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[(Z)-hexadec-11-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium is sourced from PubChem (CID 24898691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).