2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine

C₄₈H₉₉NO₂ — CID 118244314

About 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine

2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine (PubChem CID 118244314) has the molecular formula C₄₈H₉₉NO₂ and a molecular weight of 722.32 g/mol. Its IUPAC name is 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine.

Molecular Properties

• Compound Name: 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine
• PubChem CID: 118244314
• Molecular Formula: C₄₈H₉₉NO₂
• Molecular Weight: 722.32 g/mol
• Exact Mass: 721.77
• IUPAC Name: 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine
• SMILES: CCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)CNCCCOCCOC
• InChI: InChI=1S/C48H99NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-48(47-49-43-40-44-51-46-45-50-3)42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h48-49H,4-47H2,1-3H3
• InChIKey: BIZDVBZNKUQNBH-UHFFFAOYSA-N
• XLogP: 16.11
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 47
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.32
LogP ≤ 5	16.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine?

The IUPAC name of 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine (CID 118244314) is 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine.

What is the SMILES notation for 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine?

The canonical SMILES for 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine is CCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCC)CNCCCOCCOC.

What is the InChIKey of 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine?

The InChIKey is BIZDVBZNKUQNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H99NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-48(47-49-43-40-44-51-46-45-50-3)42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h48-49H,4-47H2,1-3H3.

What are the key properties of 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine?

2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine has a molecular weight of 722.32 g/mol, XLogP of 16.11, 47 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-icosyl-N-[3-(2-methoxyethoxy)propyl]docosan-1-amine is sourced from PubChem (CID 118244314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118244314 — identifiers, structure, computed properties (public domain)

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