2-[2-[2-[2-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyloxy]ethoxy]ethoxy]ethoxy]ethyl butanoate

C29H54N2O7 — CID 176880500

About 2-[2-[2-[2-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyloxy]ethoxy]ethoxy]ethoxy]ethyl butanoate

2-[2-[2-[2-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyloxy]ethoxy]ethoxy]ethoxy]ethyl butanoate (PubChem CID 176880500) has the molecular formula C29H54N2O7 and a molecular weight of 542.76 g/mol. Its IUPAC name is 2-[2-[2-[2-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyloxy]ethoxy]ethoxy]ethoxy]ethyl butanoate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyloxy]ethoxy]ethoxy]ethoxy]ethyl butanoate
• PubChem CID: 176880500
• Molecular Formula: C29H54N2O7
• Molecular Weight: 542.76 g/mol
• Exact Mass: 542.39
• IUPAC Name: 2-[2-[2-[2-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyloxy]ethoxy]ethoxy]ethoxy]ethyl butanoate
• SMILES: CCCC(=O)OCCOCCOCCOCCOC(=O)CCN1CCC(CCCC2CCN(C)CC2)CC1
• InChI: InChI=1S/C29H54N2O7/c1-3-5-28(32)37-24-22-35-20-18-34-19-21-36-23-25-38-29(33)12-17-31-15-10-27(11-16-31)7-4-6-26-8-13-30(2)14-9-26/h26-27H,3-25H2,1-2H3
• InChIKey: LVYBRORAWRJVSD-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 86.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.76
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyloxy]ethoxy]ethoxy]ethoxy]ethyl butanoate?

The IUPAC name of 2-[2-[2-[2-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyloxy]ethoxy]ethoxy]ethoxy]ethyl butanoate (CID 176880500) is 2-[2-[2-[2-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyloxy]ethoxy]ethoxy]ethoxy]ethyl butanoate.

What is the SMILES notation for 2-[2-[2-[2-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyloxy]ethoxy]ethoxy]ethoxy]ethyl butanoate?

The canonical SMILES for 2-[2-[2-[2-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyloxy]ethoxy]ethoxy]ethoxy]ethyl butanoate is CCCC(=O)OCCOCCOCCOCCOC(=O)CCN1CCC(CCCC2CCN(C)CC2)CC1.

What is the InChIKey of 2-[2-[2-[2-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyloxy]ethoxy]ethoxy]ethoxy]ethyl butanoate?

The InChIKey is LVYBRORAWRJVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N2O7/c1-3-5-28(32)37-24-22-35-20-18-34-19-21-36-23-25-38-29(33)12-17-31-15-10-27(11-16-31)7-4-6-26-8-13-30(2)14-9-26/h26-27H,3-25H2,1-2H3.

What are the key properties of 2-[2-[2-[2-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyloxy]ethoxy]ethoxy]ethoxy]ethyl butanoate?

2-[2-[2-[2-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyloxy]ethoxy]ethoxy]ethoxy]ethyl butanoate has a molecular weight of 542.76 g/mol, XLogP of 3.54, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyloxy]ethoxy]ethoxy]ethoxy]ethyl butanoate is sourced from PubChem (CID 176880500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).