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

C54H109N5O2 — CID 176622154

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

1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-(nonylamino)decan-1-one (PubChem CID 176622154) has the molecular formula C54H109N5O2 and a molecular weight of 860.50 g/mol. Its IUPAC name is 1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-(nonylamino)decan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-(nonylamino)decan-1-one
• PubChem CID: 176622154
• Molecular Formula: C54H109N5O2
• Molecular Weight: 860.50 g/mol
• Exact Mass: 859.86
• IUPAC Name: 1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-(nonylamino)decan-1-one
• SMILES: CCCCCCCCCNC(CCCCCCCC)C(=O)N1CCN(C(=O)CN(CCCCCCCCC)CCN(CCCCCCCCC)CCCCCCCCC)CC1
• InChI: InChI=1S/C54H109N5O2/c1-6-11-16-21-26-31-36-41-55-52(40-35-30-25-20-15-10-5)54(61)59-49-47-58(48-50-59)53(60)51-57(44-39-34-29-24-19-14-9-4)46-45-56(42-37-32-27-22-17-12-7-2)43-38-33-28-23-18-13-8-3/h52,55H,6-51H2,1-5H3
• InChIKey: OEAGBTPPMLTTRB-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 59.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 46
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.50
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	1
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-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-(nonylamino)decan-1-one?

The IUPAC name of 1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-(nonylamino)decan-1-one (CID 176622154) is 1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-(nonylamino)decan-1-one.

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

The canonical SMILES for 1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-(nonylamino)decan-1-one is CCCCCCCCCNC(CCCCCCCC)C(=O)N1CCN(C(=O)CN(CCCCCCCCC)CCN(CCCCCCCCC)CCCCCCCCC)CC1.

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

The InChIKey is OEAGBTPPMLTTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H109N5O2/c1-6-11-16-21-26-31-36-41-55-52(40-35-30-25-20-15-10-5)54(61)59-49-47-58(48-50-59)53(60)51-57(44-39-34-29-24-19-14-9-4)46-45-56(42-37-32-27-22-17-12-7-2)43-38-33-28-23-18-13-8-3/h52,55H,6-51H2,1-5H3.

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

1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-(nonylamino)decan-1-one has a molecular weight of 860.50 g/mol, XLogP of 13.97, 46 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]piperazin-1-yl]-2-(nonylamino)decan-1-one is sourced from PubChem (CID 176622154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).