undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate

C48H94N2O5 — CID 164773655

About undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate

undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate (PubChem CID 164773655) has the molecular formula C48H94N2O5 and a molecular weight of 779.29 g/mol. Its IUPAC name is undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate.

Molecular Properties

• Compound Name: undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate
• PubChem CID: 164773655
• Molecular Formula: C48H94N2O5
• Molecular Weight: 779.29 g/mol
• Exact Mass: 778.72
• IUPAC Name: undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate
• SMILES: CCCCCCCCCCCOC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCCCC)CCCCCCCC)CCN(CCO)C1CC1
• InChI: InChI=1S/C48H94N2O5/c1-4-7-10-13-16-17-18-21-30-43-54-47(52)33-26-22-28-37-49(39-40-50(41-42-51)46-35-36-46)38-29-23-27-34-48(53)55-44-45(31-24-19-14-11-8-5-2)32-25-20-15-12-9-6-3/h45-46,51H,4-44H2,1-3H3
• InChIKey: DWILETQVOZPRPR-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.29
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate?

The IUPAC name of undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate (CID 164773655) is undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate.

What is the SMILES notation for undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate?

The canonical SMILES for undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate is CCCCCCCCCCCOC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCCCC)CCCCCCCC)CCN(CCO)C1CC1.

What is the InChIKey of undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate?

The InChIKey is DWILETQVOZPRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H94N2O5/c1-4-7-10-13-16-17-18-21-30-43-54-47(52)33-26-22-28-37-49(39-40-50(41-42-51)46-35-36-46)38-29-23-27-34-48(53)55-44-45(31-24-19-14-11-8-5-2)32-25-20-15-12-9-6-3/h45-46,51H,4-44H2,1-3H3.

What are the key properties of undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate?

undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate has a molecular weight of 779.29 g/mol, XLogP of 12.60, 44 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate is sourced from PubChem (CID 164773655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).