2-[2-[decyl(nonyl)amino]ethyl-nonylamino]-1-[3-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone

C57H116N4O — CID 162463057

About 2-[2-[decyl(nonyl)amino]ethyl-nonylamino]-1-[3-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone

2-[2-[decyl(nonyl)amino]ethyl-nonylamino]-1-[3-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone (PubChem CID 162463057) has the molecular formula C57H116N4O and a molecular weight of 873.58 g/mol. Its IUPAC name is 2-[2-[decyl(nonyl)amino]ethyl-nonylamino]-1-[3-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-[decyl(nonyl)amino]ethyl-nonylamino]-1-[3-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone
• PubChem CID: 162463057
• Molecular Formula: C57H116N4O
• Molecular Weight: 873.58 g/mol
• Exact Mass: 872.91
• IUPAC Name: 2-[2-[decyl(nonyl)amino]ethyl-nonylamino]-1-[3-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone
• SMILES: CCCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)N1CCCC(CCN(CCCCCCCCC)CCCCCCCCC)C1
• InChI: InChI=1S/C57H116N4O/c1-6-11-16-21-26-31-35-40-48-59(47-39-34-29-24-19-14-9-4)52-53-60(49-41-36-30-25-20-15-10-5)55-57(62)61-50-42-43-56(54-61)44-51-58(45-37-32-27-22-17-12-7-2)46-38-33-28-23-18-13-8-3/h56H,6-55H2,1-5H3
• InChIKey: PPYQWBDYMUXIBY-UHFFFAOYSA-N
• XLogP: 16.66
• TPSA: 30.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 49
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.58
LogP ≤ 5	16.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[decyl(nonyl)amino]ethyl-nonylamino]-1-[3-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone?

The IUPAC name of 2-[2-[decyl(nonyl)amino]ethyl-nonylamino]-1-[3-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone (CID 162463057) is 2-[2-[decyl(nonyl)amino]ethyl-nonylamino]-1-[3-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[2-[decyl(nonyl)amino]ethyl-nonylamino]-1-[3-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[2-[decyl(nonyl)amino]ethyl-nonylamino]-1-[3-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone is CCCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)N1CCCC(CCN(CCCCCCCCC)CCCCCCCCC)C1.

What is the InChIKey of 2-[2-[decyl(nonyl)amino]ethyl-nonylamino]-1-[3-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone?

The InChIKey is PPYQWBDYMUXIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H116N4O/c1-6-11-16-21-26-31-35-40-48-59(47-39-34-29-24-19-14-9-4)52-53-60(49-41-36-30-25-20-15-10-5)55-57(62)61-50-42-43-56(54-61)44-51-58(45-37-32-27-22-17-12-7-2)46-38-33-28-23-18-13-8-3/h56H,6-55H2,1-5H3.

What are the key properties of 2-[2-[decyl(nonyl)amino]ethyl-nonylamino]-1-[3-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone?

2-[2-[decyl(nonyl)amino]ethyl-nonylamino]-1-[3-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone has a molecular weight of 873.58 g/mol, XLogP of 16.66, 49 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[decyl(nonyl)amino]ethyl-nonylamino]-1-[3-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 162463057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).