2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;methane

C29H80N4O8 — CID 158951566

About 2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;methane

2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;methane (PubChem CID 158951566) has the molecular formula C29H80N4O8 and a molecular weight of 612.98 g/mol. Its IUPAC name is 2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;methane.

Molecular Properties

• Compound Name: 2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;methane
• PubChem CID: 158951566
• Molecular Formula: C29H80N4O8
• Molecular Weight: 612.98 g/mol
• Exact Mass: 612.60
• IUPAC Name: 2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;methane
• SMILES: C.C.C.C.C.C.C.C.NCCOCCOCC(COCCOCCN)(COCCOCCN)COCCOCCN
• InChI: InChI=1S/C21H48N4O8.8CH4/c22-1-5-26-9-13-30-17-21(18-31-14-10-27-6-2-23,19-32-15-11-28-7-3-24)20-33-16-12-29-8-4-25;;;;;;;;/h1-20,22-25H2;8*1H4
• InChIKey: JLMLHSSLXVOAMS-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 177.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.98
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;methane?

The IUPAC name of 2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;methane (CID 158951566) is 2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;methane.

What is the SMILES notation for 2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;methane?

The canonical SMILES for 2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;methane is C.C.C.C.C.C.C.C.NCCOCCOCC(COCCOCCN)(COCCOCCN)COCCOCCN.

What is the InChIKey of 2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;methane?

The InChIKey is JLMLHSSLXVOAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H48N4O8.8CH4/c22-1-5-26-9-13-30-17-21(18-31-14-10-27-6-2-23,19-32-15-11-28-7-3-24)20-33-16-12-29-8-4-25;;;;;;;;/h1-20,22-25H2;8*1H4.

What are the key properties of 2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;methane?

2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;methane has a molecular weight of 612.98 g/mol, XLogP of 3.03, 28 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;methane is sourced from PubChem (CID 158951566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).