bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-[2-(3-hydroxypropoxymethoxy)ethyl]azanium

C18H40NO9+ — CID 156621797

About bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-[2-(3-hydroxypropoxymethoxy)ethyl]azanium

bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-[2-(3-hydroxypropoxymethoxy)ethyl]azanium (PubChem CID 156621797) has the molecular formula C18H40NO9+ and a molecular weight of 414.52 g/mol. Its IUPAC name is bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-[2-(3-hydroxypropoxymethoxy)ethyl]azanium.

Molecular Properties

• Compound Name: bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-[2-(3-hydroxypropoxymethoxy)ethyl]azanium
• PubChem CID: 156621797
• Molecular Formula: C18H40NO9+
• Molecular Weight: 414.52 g/mol
• Exact Mass: 414.27
• IUPAC Name: bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-[2-(3-hydroxypropoxymethoxy)ethyl]azanium
• SMILES: OCCCOCOCC[NH+](CCOCCOCCO)CCOCCOCCO
• InChI: InChI=1S/C18H39NO9/c20-5-1-8-27-18-28-11-4-19(2-9-23-14-16-25-12-6-21)3-10-24-15-17-26-13-7-22/h20-22H,1-18H2/p+1
• InChIKey: IXPMQILHMGSUPD-UHFFFAOYSA-O
• XLogP: -2.70
• TPSA: 120.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.52
LogP ≤ 5	-2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-[2-(3-hydroxypropoxymethoxy)ethyl]azanium?

The IUPAC name of bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-[2-(3-hydroxypropoxymethoxy)ethyl]azanium (CID 156621797) is bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-[2-(3-hydroxypropoxymethoxy)ethyl]azanium.

What is the SMILES notation for bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-[2-(3-hydroxypropoxymethoxy)ethyl]azanium?

The canonical SMILES for bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-[2-(3-hydroxypropoxymethoxy)ethyl]azanium is OCCCOCOCC[NH+](CCOCCOCCO)CCOCCOCCO.

What is the InChIKey of bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-[2-(3-hydroxypropoxymethoxy)ethyl]azanium?

The InChIKey is IXPMQILHMGSUPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H39NO9/c20-5-1-8-27-18-28-11-4-19(2-9-23-14-16-25-12-6-21)3-10-24-15-17-26-13-7-22/h20-22H,1-18H2/p+1.

What are the key properties of bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-[2-(3-hydroxypropoxymethoxy)ethyl]azanium?

bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-[2-(3-hydroxypropoxymethoxy)ethyl]azanium has a molecular weight of 414.52 g/mol, XLogP of -2.70, 24 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-[2-(3-hydroxypropoxymethoxy)ethyl]azanium is sourced from PubChem (CID 156621797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).