1-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-nonylamino]decan-4-one

C57H114N4O2 — CID 166893913

About 1-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-nonylamino]decan-4-one

1-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-nonylamino]decan-4-one (PubChem CID 166893913) has the molecular formula C57H114N4O2 and a molecular weight of 887.56 g/mol. Its IUPAC name is 1-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-nonylamino]decan-4-one.

Molecular Properties

• Compound Name: 1-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-nonylamino]decan-4-one
• PubChem CID: 166893913
• Molecular Formula: C57H114N4O2
• Molecular Weight: 887.56 g/mol
• Exact Mass: 886.89
• IUPAC Name: 1-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-nonylamino]decan-4-one
• SMILES: CCCCCCCCCN(CCCC(=O)CCCCCC)CCC1CCCN(C(=O)CN(CCCCCCCCC)CCN(CCCCCCCCC)CCCCCCCCC)C1
• InChI: InChI=1S/C57H114N4O2/c1-6-11-16-21-25-29-34-44-58(48-39-42-56(62)41-33-20-15-10-5)50-43-55-40-38-49-61(53-55)57(63)54-60(47-37-32-28-24-19-14-9-4)52-51-59(45-35-30-26-22-17-12-7-2)46-36-31-27-23-18-13-8-3/h55H,6-54H2,1-5H3
• InChIKey: SQOZCUGLXIGURC-UHFFFAOYSA-N
• XLogP: 15.84
• TPSA: 47.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 49
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.56
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-nonylamino]decan-4-one?

The IUPAC name of 1-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-nonylamino]decan-4-one (CID 166893913) is 1-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-nonylamino]decan-4-one.

What is the SMILES notation for 1-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-nonylamino]decan-4-one?

The canonical SMILES for 1-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-nonylamino]decan-4-one is CCCCCCCCCN(CCCC(=O)CCCCCC)CCC1CCCN(C(=O)CN(CCCCCCCCC)CCN(CCCCCCCCC)CCCCCCCCC)C1.

What is the InChIKey of 1-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-nonylamino]decan-4-one?

The InChIKey is SQOZCUGLXIGURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H114N4O2/c1-6-11-16-21-25-29-34-44-58(48-39-42-56(62)41-33-20-15-10-5)50-43-55-40-38-49-61(53-55)57(63)54-60(47-37-32-28-24-19-14-9-4)52-51-59(45-35-30-26-22-17-12-7-2)46-36-31-27-23-18-13-8-3/h55H,6-54H2,1-5H3.

What are the key properties of 1-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-nonylamino]decan-4-one?

1-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-nonylamino]decan-4-one has a molecular weight of 887.56 g/mol, XLogP of 15.84, 49 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperidin-3-yl]ethyl-nonylamino]decan-4-one is sourced from PubChem (CID 166893913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).