2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate

C₄₃H₈₄N₂O₅ — CID 176872494

About 2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate

2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate (PubChem CID 176872494) has the molecular formula C₄₃H₈₄N₂O₅ and a molecular weight of 709.15 g/mol. Its IUPAC name is 2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate.

Molecular Properties

• Compound Name: 2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
• PubChem CID: 176872494
• Molecular Formula: C₄₃H₈₄N₂O₅
• Molecular Weight: 709.15 g/mol
• Exact Mass: 708.64
• IUPAC Name: 2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
• SMILES: CCCCCCCCC(CCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)C(C)N(CC)CC
• InChI: InChI=1S/C43H84N2O5/c1-8-14-18-22-24-28-32-39(30-26-20-16-10-3)42(47)49-36-34-45(41(46)38(7)44(12-5)13-6)35-37-50-43(48)40(31-27-21-17-11-4)33-29-25-23-19-15-9-2/h38-40H,8-37H2,1-7H3
• InChIKey: GMHMDWBUBUFHNN-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.15
LogP ≤ 5	11.31
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-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate?

The IUPAC name of 2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate (CID 176872494) is 2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate.

What is the SMILES notation for 2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate?

The canonical SMILES for 2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCC)CCCCCCCC)C(=O)C(C)N(CC)CC.

What is the InChIKey of 2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate?

The InChIKey is GMHMDWBUBUFHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H84N2O5/c1-8-14-18-22-24-28-32-39(30-26-20-16-10-3)42(47)49-36-34-45(41(46)38(7)44(12-5)13-6)35-37-50-43(48)40(31-27-21-17-11-4)33-29-25-23-19-15-9-2/h38-40H,8-37H2,1-7H3.

What are the key properties of 2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate?

2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate has a molecular weight of 709.15 g/mol, XLogP of 11.31, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate is sourced from PubChem (CID 176872494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176872494 — identifiers, structure, computed properties (public domain)

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