4-[decyl-[5-[4-[5-[decyl(octyl)amino]pentanoyl]piperazin-1-yl]-5-oxopentyl]amino]butanal;formic acid;1-methoxypentane

C53H106N4O6 — CID 170754847

About 4-[decyl-[5-[4-[5-[decyl(octyl)amino]pentanoyl]piperazin-1-yl]-5-oxopentyl]amino]butanal;formic acid;1-methoxypentane

4-[decyl-[5-[4-[5-[decyl(octyl)amino]pentanoyl]piperazin-1-yl]-5-oxopentyl]amino]butanal;formic acid;1-methoxypentane (PubChem CID 170754847) has the molecular formula C53H106N4O6 and a molecular weight of 895.45 g/mol. Its IUPAC name is 4-[decyl-[5-[4-[5-[decyl(octyl)amino]pentanoyl]piperazin-1-yl]-5-oxopentyl]amino]butanal;formic acid;1-methoxypentane.

Molecular Properties

• Compound Name: 4-[decyl-[5-[4-[5-[decyl(octyl)amino]pentanoyl]piperazin-1-yl]-5-oxopentyl]amino]butanal;formic acid;1-methoxypentane
• PubChem CID: 170754847
• Molecular Formula: C53H106N4O6
• Molecular Weight: 895.45 g/mol
• Exact Mass: 894.81
• IUPAC Name: 4-[decyl-[5-[4-[5-[decyl(octyl)amino]pentanoyl]piperazin-1-yl]-5-oxopentyl]amino]butanal;formic acid;1-methoxypentane
• SMILES: CCCCCCCCCCN(CCCC=O)CCCCC(=O)N1CCN(C(=O)CCCCN(CCCCCCCC)CCCCCCCCCC)CC1.CCCCCOC.O=CO
• InChI: InChI=1S/C46H90N4O3.C6H14O.CH2O2/c1-4-7-10-13-16-18-21-26-35-47(34-25-20-15-12-9-6-3)37-28-23-32-45(52)49-40-42-50(43-41-49)46(53)33-24-29-38-48(39-30-31-44-51)36-27-22-19-17-14-11-8-5-2;1-3-4-5-6-7-2;2-1-3/h44H,4-43H2,1-3H3;3-6H2,1-2H3;1H,(H,2,3)
• InChIKey: GPVOLPNBZPKOPP-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 110.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.45
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 4-[decyl-[5-[4-[5-[decyl(octyl)amino]pentanoyl]piperazin-1-yl]-5-oxopentyl]amino]butanal;formic acid;1-methoxypentane?

The IUPAC name of 4-[decyl-[5-[4-[5-[decyl(octyl)amino]pentanoyl]piperazin-1-yl]-5-oxopentyl]amino]butanal;formic acid;1-methoxypentane (CID 170754847) is 4-[decyl-[5-[4-[5-[decyl(octyl)amino]pentanoyl]piperazin-1-yl]-5-oxopentyl]amino]butanal;formic acid;1-methoxypentane.

What is the SMILES notation for 4-[decyl-[5-[4-[5-[decyl(octyl)amino]pentanoyl]piperazin-1-yl]-5-oxopentyl]amino]butanal;formic acid;1-methoxypentane?

The canonical SMILES for 4-[decyl-[5-[4-[5-[decyl(octyl)amino]pentanoyl]piperazin-1-yl]-5-oxopentyl]amino]butanal;formic acid;1-methoxypentane is CCCCCCCCCCN(CCCC=O)CCCCC(=O)N1CCN(C(=O)CCCCN(CCCCCCCC)CCCCCCCCCC)CC1.CCCCCOC.O=CO.

What is the InChIKey of 4-[decyl-[5-[4-[5-[decyl(octyl)amino]pentanoyl]piperazin-1-yl]-5-oxopentyl]amino]butanal;formic acid;1-methoxypentane?

The InChIKey is GPVOLPNBZPKOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H90N4O3.C6H14O.CH2O2/c1-4-7-10-13-16-18-21-26-35-47(34-25-20-15-12-9-6-3)37-28-23-32-45(52)49-40-42-50(43-41-49)46(53)33-24-29-38-48(39-30-31-44-51)36-27-22-19-17-14-11-8-5-2;1-3-4-5-6-7-2;2-1-3/h44H,4-43H2,1-3H3;3-6H2,1-2H3;1H,(H,2,3).

What are the key properties of 4-[decyl-[5-[4-[5-[decyl(octyl)amino]pentanoyl]piperazin-1-yl]-5-oxopentyl]amino]butanal;formic acid;1-methoxypentane?

4-[decyl-[5-[4-[5-[decyl(octyl)amino]pentanoyl]piperazin-1-yl]-5-oxopentyl]amino]butanal;formic acid;1-methoxypentane has a molecular weight of 895.45 g/mol, XLogP of 12.75, 43 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[decyl-[5-[4-[5-[decyl(octyl)amino]pentanoyl]piperazin-1-yl]-5-oxopentyl]amino]butanal;formic acid;1-methoxypentane is sourced from PubChem (CID 170754847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).