formic acid;2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]-1-piperazin-1-ylethanone

C35H72N4O3 — CID 168924589

About formic acid;2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]-1-piperazin-1-ylethanone

formic acid;2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]-1-piperazin-1-ylethanone (PubChem CID 168924589) has the molecular formula C35H72N4O3 and a molecular weight of 596.99 g/mol. Its IUPAC name is formic acid;2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]-1-piperazin-1-ylethanone.

Molecular Properties

• Compound Name: formic acid;2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]-1-piperazin-1-ylethanone
• PubChem CID: 168924589
• Molecular Formula: C35H72N4O3
• Molecular Weight: 596.99 g/mol
• Exact Mass: 596.56
• IUPAC Name: formic acid;2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]-1-piperazin-1-ylethanone
• SMILES: CCCCCCCCCN(CCCCCCCC)CCN(CCCCCCCCC)CC(=O)N1CCNCC1.O=CO
• InChI: InChI=1S/C34H70N4O.CH2O2/c1-4-7-10-13-16-19-22-27-36(26-21-18-15-12-9-6-3)31-32-37(28-23-20-17-14-11-8-5-2)33-34(39)38-29-24-35-25-30-38;2-1-3/h35H,4-33H2,1-3H3;1H,(H,2,3)
• InChIKey: IXOPVRLZVIEJTH-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 28
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.99
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]-1-piperazin-1-ylethanone?

The IUPAC name of formic acid;2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]-1-piperazin-1-ylethanone (CID 168924589) is formic acid;2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]-1-piperazin-1-ylethanone.

What is the SMILES notation for formic acid;2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]-1-piperazin-1-ylethanone?

The canonical SMILES for formic acid;2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]-1-piperazin-1-ylethanone is CCCCCCCCCN(CCCCCCCC)CCN(CCCCCCCCC)CC(=O)N1CCNCC1.O=CO.

What is the InChIKey of formic acid;2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]-1-piperazin-1-ylethanone?

The InChIKey is IXOPVRLZVIEJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H70N4O.CH2O2/c1-4-7-10-13-16-19-22-27-36(26-21-18-15-12-9-6-3)31-32-37(28-23-20-17-14-11-8-5-2)33-34(39)38-29-24-35-25-30-38;2-1-3/h35H,4-33H2,1-3H3;1H,(H,2,3).

What are the key properties of formic acid;2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]-1-piperazin-1-ylethanone?

formic acid;2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]-1-piperazin-1-ylethanone has a molecular weight of 596.99 g/mol, XLogP of 7.58, 28 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;2-[nonyl-[2-[nonyl(octyl)amino]ethyl]amino]-1-piperazin-1-ylethanone is sourced from PubChem (CID 168924589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).