2-[2-[2-(dioctadecylamino)-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(3-methylimidazol-4-yl)propanoate

C49H94N4O5 — CID 129086967

About 2-[2-[2-(dioctadecylamino)-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(3-methylimidazol-4-yl)propanoate

2-[2-[2-(dioctadecylamino)-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(3-methylimidazol-4-yl)propanoate (PubChem CID 129086967) has the molecular formula C49H94N4O5 and a molecular weight of 819.31 g/mol. Its IUPAC name is 2-[2-[2-(dioctadecylamino)-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(3-methylimidazol-4-yl)propanoate.

Molecular Properties

• Compound Name: 2-[2-[2-(dioctadecylamino)-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(3-methylimidazol-4-yl)propanoate
• PubChem CID: 129086967
• Molecular Formula: C49H94N4O5
• Molecular Weight: 819.31 g/mol
• Exact Mass: 818.72
• IUPAC Name: 2-[2-[2-(dioctadecylamino)-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(3-methylimidazol-4-yl)propanoate
• SMILES: CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)COCCOCCOC(=O)C(N)Cc1cncn1C
• InChI: InChI=1S/C49H94N4O5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-53(37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)48(54)44-57-39-38-56-40-41-58-49(55)47(50)42-46-43-51-45-52(46)3/h43,45,47H,4-42,44,50H2,1-3H3
• InChIKey: YFOOLPOZWKDJDV-UHFFFAOYSA-N
• XLogP: 12.22
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 45
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.31
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(dioctadecylamino)-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(3-methylimidazol-4-yl)propanoate?

The IUPAC name of 2-[2-[2-(dioctadecylamino)-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(3-methylimidazol-4-yl)propanoate (CID 129086967) is 2-[2-[2-(dioctadecylamino)-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(3-methylimidazol-4-yl)propanoate.

What is the SMILES notation for 2-[2-[2-(dioctadecylamino)-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(3-methylimidazol-4-yl)propanoate?

The canonical SMILES for 2-[2-[2-(dioctadecylamino)-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(3-methylimidazol-4-yl)propanoate is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)COCCOCCOC(=O)C(N)Cc1cncn1C.

What is the InChIKey of 2-[2-[2-(dioctadecylamino)-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(3-methylimidazol-4-yl)propanoate?

The InChIKey is YFOOLPOZWKDJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H94N4O5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-53(37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)48(54)44-57-39-38-56-40-41-58-49(55)47(50)42-46-43-51-45-52(46)3/h43,45,47H,4-42,44,50H2,1-3H3.

What are the key properties of 2-[2-[2-(dioctadecylamino)-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(3-methylimidazol-4-yl)propanoate?

2-[2-[2-(dioctadecylamino)-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(3-methylimidazol-4-yl)propanoate has a molecular weight of 819.31 g/mol, XLogP of 12.22, 45 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(dioctadecylamino)-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(3-methylimidazol-4-yl)propanoate is sourced from PubChem (CID 129086967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).