2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate

C₅₃H₁₀₄N₂O₅ — CID 176872776

About 2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate

2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate (PubChem CID 176872776) has the molecular formula C₅₃H₁₀₄N₂O₅ and a molecular weight of 849.42 g/mol. Its IUPAC name is 2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate.

Molecular Properties

• Compound Name: 2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
• PubChem CID: 176872776
• Molecular Formula: C₅₃H₁₀₄N₂O₅
• Molecular Weight: 849.42 g/mol
• Exact Mass: 848.79
• IUPAC Name: 2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
• SMILES: CCCCCCCCCC(CCCCCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCCCCC)CCCCCCCCC)C(=O)CC(C)N(CC)CCC
• InChI: InChI=1S/C53H104N2O5/c1-8-14-18-22-26-30-34-38-49(39-35-31-27-23-19-15-9-2)52(57)59-45-43-55(51(56)47-48(7)54(13-6)42-12-5)44-46-60-53(58)50(40-36-32-28-24-20-16-10-3)41-37-33-29-25-21-17-11-4/h48-50H,8-47H2,1-7H3
• InChIKey: ZOUDUPSPNICTBN-UHFFFAOYSA-N
• XLogP: 15.21
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.42
LogP ≤ 5	15.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate?

The IUPAC name of 2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate (CID 176872776) is 2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate.

What is the SMILES notation for 2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate?

The canonical SMILES for 2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate is CCCCCCCCCC(CCCCCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCCCCC)CCCCCCCCC)C(=O)CC(C)N(CC)CCC.

What is the InChIKey of 2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate?

The InChIKey is ZOUDUPSPNICTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H104N2O5/c1-8-14-18-22-26-30-34-38-49(39-35-31-27-23-19-15-9-2)52(57)59-45-43-55(51(56)47-48(7)54(13-6)42-12-5)44-46-60-53(58)50(40-36-32-28-24-20-16-10-3)41-37-33-29-25-21-17-11-4/h48-50H,8-47H2,1-7H3.

What are the key properties of 2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate?

2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate has a molecular weight of 849.42 g/mol, XLogP of 15.21, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate is sourced from PubChem (CID 176872776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176872776 — identifiers, structure, computed properties (public domain)

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