hexyl 3-[4-[3-[1-[3-(5,5-dimethylhexoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate;methanamine

C34H67N3O4 — CID 143945098

About hexyl 3-[4-[3-[1-[3-(5,5-dimethylhexoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate;methanamine

hexyl 3-[4-[3-[1-[3-(5,5-dimethylhexoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate;methanamine (PubChem CID 143945098) has the molecular formula C34H67N3O4 and a molecular weight of 581.93 g/mol. Its IUPAC name is hexyl 3-[4-[3-[1-[3-(5,5-dimethylhexoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate;methanamine.

Molecular Properties

• Compound Name: hexyl 3-[4-[3-[1-[3-(5,5-dimethylhexoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate;methanamine
• PubChem CID: 143945098
• Molecular Formula: C34H67N3O4
• Molecular Weight: 581.93 g/mol
• Exact Mass: 581.51
• IUPAC Name: hexyl 3-[4-[3-[1-[3-(5,5-dimethylhexoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate;methanamine
• SMILES: CCCCCCOC(=O)CCN1CCC(CCCC2CCN(CCC(=O)OCCCCC(C)(C)C)CC2)CC1.CN
• InChI: InChI=1S/C33H62N2O4.CH5N/c1-5-6-7-9-27-38-31(36)18-25-34-21-14-29(15-22-34)12-11-13-30-16-23-35(24-17-30)26-19-32(37)39-28-10-8-20-33(2,3)4;1-2/h29-30H,5-28H2,1-4H3;2H2,1H3
• InChIKey: WNYNGDMFKCBAET-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 85.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.93
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexyl 3-[4-[3-[1-[3-(5,5-dimethylhexoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate;methanamine?

The IUPAC name of hexyl 3-[4-[3-[1-[3-(5,5-dimethylhexoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate;methanamine (CID 143945098) is hexyl 3-[4-[3-[1-[3-(5,5-dimethylhexoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate;methanamine.

What is the SMILES notation for hexyl 3-[4-[3-[1-[3-(5,5-dimethylhexoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate;methanamine?

The canonical SMILES for hexyl 3-[4-[3-[1-[3-(5,5-dimethylhexoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate;methanamine is CCCCCCOC(=O)CCN1CCC(CCCC2CCN(CCC(=O)OCCCCC(C)(C)C)CC2)CC1.CN.

What is the InChIKey of hexyl 3-[4-[3-[1-[3-(5,5-dimethylhexoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate;methanamine?

The InChIKey is WNYNGDMFKCBAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62N2O4.CH5N/c1-5-6-7-9-27-38-31(36)18-25-34-21-14-29(15-22-34)12-11-13-30-16-23-35(24-17-30)26-19-32(37)39-28-10-8-20-33(2,3)4;1-2/h29-30H,5-28H2,1-4H3;2H2,1H3.

What are the key properties of hexyl 3-[4-[3-[1-[3-(5,5-dimethylhexoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate;methanamine?

hexyl 3-[4-[3-[1-[3-(5,5-dimethylhexoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate;methanamine has a molecular weight of 581.93 g/mol, XLogP of 6.82, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 3-[4-[3-[1-[3-(5,5-dimethylhexoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate;methanamine is sourced from PubChem (CID 143945098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).