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

C57H116N4O3 — CID 170755063

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

2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone;2-[nonyl(octyl)amino]acetaldehyde (PubChem CID 170755063) has the molecular formula C57H116N4O3 and a molecular weight of 905.58 g/mol. Its IUPAC name is 2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone;2-[nonyl(octyl)amino]acetaldehyde.

Molecular Properties

• Compound Name: 2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone;2-[nonyl(octyl)amino]acetaldehyde
• PubChem CID: 170755063
• Molecular Formula: C57H116N4O3
• Molecular Weight: 905.58 g/mol
• Exact Mass: 904.90
• IUPAC Name: 2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone;2-[nonyl(octyl)amino]acetaldehyde
• SMILES: CCCCCCCCCN(CC=O)CCCCCCCC.CCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)N1CCC(COC)CC1
• InChI: InChI=1S/C38H77N3O2.C19H39NO/c1-5-8-11-14-17-20-23-28-39(29-24-21-18-15-12-9-6-2)33-34-40(30-25-22-19-16-13-10-7-3)35-38(42)41-31-26-37(27-32-41)36-43-4;1-3-5-7-9-11-13-15-17-20(18-19-21)16-14-12-10-8-6-4-2/h37H,5-36H2,1-4H3;19H,3-18H2,1-2H3
• InChIKey: YYCIPRVDYHBDJY-UHFFFAOYSA-N
• XLogP: 15.33
• TPSA: 56.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.58
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone;2-[nonyl(octyl)amino]acetaldehyde?

The IUPAC name of 2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone;2-[nonyl(octyl)amino]acetaldehyde (CID 170755063) is 2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone;2-[nonyl(octyl)amino]acetaldehyde.

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

The canonical SMILES for 2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone;2-[nonyl(octyl)amino]acetaldehyde is CCCCCCCCCN(CC=O)CCCCCCCC.CCCCCCCCCN(CCCCCCCCC)CCN(CCCCCCCCC)CC(=O)N1CCC(COC)CC1.

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

The InChIKey is YYCIPRVDYHBDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H77N3O2.C19H39NO/c1-5-8-11-14-17-20-23-28-39(29-24-21-18-15-12-9-6-2)33-34-40(30-25-22-19-16-13-10-7-3)35-38(42)41-31-26-37(27-32-41)36-43-4;1-3-5-7-9-11-13-15-17-20(18-19-21)16-14-12-10-8-6-4-2/h37H,5-36H2,1-4H3;19H,3-18H2,1-2H3.

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

2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone;2-[nonyl(octyl)amino]acetaldehyde has a molecular weight of 905.58 g/mol, XLogP of 15.33, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[di(nonyl)amino]ethyl-nonylamino]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone;2-[nonyl(octyl)amino]acetaldehyde is sourced from PubChem (CID 170755063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).