1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]-2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]ethanone

C55H112N4O — CID 170756932

About 1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]-2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]ethanone

1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]-2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]ethanone (PubChem CID 170756932) has the molecular formula C55H112N4O and a molecular weight of 845.53 g/mol. Its IUPAC name is 1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]-2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]-2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]ethanone
• PubChem CID: 170756932
• Molecular Formula: C55H112N4O
• Molecular Weight: 845.53 g/mol
• Exact Mass: 844.88
• IUPAC Name: 1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]-2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]ethanone
• SMILES: CCCCCCCCCN(CCCCCCCCC)CCC1CCN(C(=O)CN(CCCCCCCCC)CCN(CCCCCCCC)CCCCCCCCC)CC1
• InChI: InChI=1S/C55H112N4O/c1-6-11-16-21-26-31-35-43-56(44-36-32-27-22-17-12-7-2)48-40-54-41-49-59(50-42-54)55(60)53-58(47-39-34-29-24-19-14-9-4)52-51-57(45-37-30-25-20-15-10-5)46-38-33-28-23-18-13-8-3/h54H,6-53H2,1-5H3
• InChIKey: IZPUDRJCGOVGFS-UHFFFAOYSA-N
• XLogP: 15.88
• TPSA: 30.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 47
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.53
LogP ≤ 5	15.88
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 1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]-2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]ethanone?

The IUPAC name of 1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]-2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]ethanone (CID 170756932) is 1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]-2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]ethanone.

What is the SMILES notation for 1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]-2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]ethanone?

The canonical SMILES for 1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]-2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]ethanone is CCCCCCCCCN(CCCCCCCCC)CCC1CCN(C(=O)CN(CCCCCCCCC)CCN(CCCCCCCC)CCCCCCCCC)CC1.

What is the InChIKey of 1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]-2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]ethanone?

The InChIKey is IZPUDRJCGOVGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H112N4O/c1-6-11-16-21-26-31-35-43-56(44-36-32-27-22-17-12-7-2)48-40-54-41-49-59(50-42-54)55(60)53-58(47-39-34-29-24-19-14-9-4)52-51-57(45-37-30-25-20-15-10-5)46-38-33-28-23-18-13-8-3/h54H,6-53H2,1-5H3.

What are the key properties of 1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]-2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]ethanone?

1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]-2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]ethanone has a molecular weight of 845.53 g/mol, XLogP of 15.88, 47 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[di(nonyl)amino]ethyl]piperidin-1-yl]-2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]ethanone is sourced from PubChem (CID 170756932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).