[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]pyrrolidin-3-yl] 2-[di(nonyl)amino]acetate

C55H110N4O3 — CID 176836457

About [1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]pyrrolidin-3-yl] 2-[di(nonyl)amino]acetate

[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]pyrrolidin-3-yl] 2-[di(nonyl)amino]acetate (PubChem CID 176836457) has the molecular formula C55H110N4O3 and a molecular weight of 875.51 g/mol. Its IUPAC name is [1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]pyrrolidin-3-yl] 2-[di(nonyl)amino]acetate.

Molecular Properties

• Compound Name: [1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]pyrrolidin-3-yl] 2-[di(nonyl)amino]acetate
• PubChem CID: 176836457
• Molecular Formula: C55H110N4O3
• Molecular Weight: 875.51 g/mol
• Exact Mass: 874.86
• IUPAC Name: [1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]pyrrolidin-3-yl] 2-[di(nonyl)amino]acetate
• SMILES: CCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)N1CCC(OC(=O)CN(CCCCCCCCC)CCCCCCCCC)C1
• InChI: InChI=1S/C55H110N4O3/c1-6-11-16-21-26-31-36-42-56(43-37-32-27-22-17-12-7-2)48-49-58(46-40-35-30-25-20-15-10-5)51-54(60)59-47-41-53(50-59)62-55(61)52-57(44-38-33-28-23-18-13-8-3)45-39-34-29-24-19-14-9-4/h53H,6-52H2,1-5H3
• InChIKey: MPIGLAOZGWGEIE-UHFFFAOYSA-N
• XLogP: 14.79
• TPSA: 56.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.51
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]pyrrolidin-3-yl] 2-[di(nonyl)amino]acetate?

The IUPAC name of [1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]pyrrolidin-3-yl] 2-[di(nonyl)amino]acetate (CID 176836457) is [1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]pyrrolidin-3-yl] 2-[di(nonyl)amino]acetate.

What is the SMILES notation for [1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]pyrrolidin-3-yl] 2-[di(nonyl)amino]acetate?

The canonical SMILES for [1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]pyrrolidin-3-yl] 2-[di(nonyl)amino]acetate is CCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)N1CCC(OC(=O)CN(CCCCCCCCC)CCCCCCCCC)C1.

What is the InChIKey of [1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]pyrrolidin-3-yl] 2-[di(nonyl)amino]acetate?

The InChIKey is MPIGLAOZGWGEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H110N4O3/c1-6-11-16-21-26-31-36-42-56(43-37-32-27-22-17-12-7-2)48-49-58(46-40-35-30-25-20-15-10-5)51-54(60)59-47-41-53(50-59)62-55(61)52-57(44-38-33-28-23-18-13-8-3)45-39-34-29-24-19-14-9-4/h53H,6-52H2,1-5H3.

What are the key properties of [1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]pyrrolidin-3-yl] 2-[di(nonyl)amino]acetate?

[1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]pyrrolidin-3-yl] 2-[di(nonyl)amino]acetate has a molecular weight of 875.51 g/mol, XLogP of 14.79, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]pyrrolidin-3-yl] 2-[di(nonyl)amino]acetate is sourced from PubChem (CID 176836457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).