1,5-bis[3-[2-[2-[3-[(1-hydroxy-3-piperazin-1-ylpropyl)amino]propoxy]ethoxy]ethoxy]propylamino]pentane-1,5-diol

C39H84N8O10 — CID 144945660

About 1,5-bis[3-[2-[2-[3-[(1-hydroxy-3-piperazin-1-ylpropyl)amino]propoxy]ethoxy]ethoxy]propylamino]pentane-1,5-diol

1,5-bis[3-[2-[2-[3-[(1-hydroxy-3-piperazin-1-ylpropyl)amino]propoxy]ethoxy]ethoxy]propylamino]pentane-1,5-diol (PubChem CID 144945660) has the molecular formula C39H84N8O10 and a molecular weight of 825.15 g/mol. Its IUPAC name is 1,5-bis[3-[2-[2-[3-[(1-hydroxy-3-piperazin-1-ylpropyl)amino]propoxy]ethoxy]ethoxy]propylamino]pentane-1,5-diol.

Molecular Properties

• Compound Name: 1,5-bis[3-[2-[2-[3-[(1-hydroxy-3-piperazin-1-ylpropyl)amino]propoxy]ethoxy]ethoxy]propylamino]pentane-1,5-diol
• PubChem CID: 144945660
• Molecular Formula: C39H84N8O10
• Molecular Weight: 825.15 g/mol
• Exact Mass: 824.63
• IUPAC Name: 1,5-bis[3-[2-[2-[3-[(1-hydroxy-3-piperazin-1-ylpropyl)amino]propoxy]ethoxy]ethoxy]propylamino]pentane-1,5-diol
• SMILES: OC(CCCC(O)NCCCOCCOCCOCCCNC(O)CCN1CCNCC1)NCCCOCCOCCOCCCNC(O)CCN1CCNCC1
• InChI: InChI=1S/C39H84N8O10/c48-36(42-10-2-24-52-28-32-56-34-30-54-26-4-12-44-38(50)8-18-46-20-14-40-15-21-46)6-1-7-37(49)43-11-3-25-53-29-33-57-35-31-55-27-5-13-45-39(51)9-19-47-22-16-41-17-23-47/h36-45,48-51H,1-35H2
• InChIKey: ACWUPVLVGALBRA-UHFFFAOYSA-N
• XLogP: -1.96
• TPSA: 214.96 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.15
LogP ≤ 5	-1.96
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[3-[2-[2-[3-[(1-hydroxy-3-piperazin-1-ylpropyl)amino]propoxy]ethoxy]ethoxy]propylamino]pentane-1,5-diol?

The IUPAC name of 1,5-bis[3-[2-[2-[3-[(1-hydroxy-3-piperazin-1-ylpropyl)amino]propoxy]ethoxy]ethoxy]propylamino]pentane-1,5-diol (CID 144945660) is 1,5-bis[3-[2-[2-[3-[(1-hydroxy-3-piperazin-1-ylpropyl)amino]propoxy]ethoxy]ethoxy]propylamino]pentane-1,5-diol.

What is the SMILES notation for 1,5-bis[3-[2-[2-[3-[(1-hydroxy-3-piperazin-1-ylpropyl)amino]propoxy]ethoxy]ethoxy]propylamino]pentane-1,5-diol?

The canonical SMILES for 1,5-bis[3-[2-[2-[3-[(1-hydroxy-3-piperazin-1-ylpropyl)amino]propoxy]ethoxy]ethoxy]propylamino]pentane-1,5-diol is OC(CCCC(O)NCCCOCCOCCOCCCNC(O)CCN1CCNCC1)NCCCOCCOCCOCCCNC(O)CCN1CCNCC1.

What is the InChIKey of 1,5-bis[3-[2-[2-[3-[(1-hydroxy-3-piperazin-1-ylpropyl)amino]propoxy]ethoxy]ethoxy]propylamino]pentane-1,5-diol?

The InChIKey is ACWUPVLVGALBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H84N8O10/c48-36(42-10-2-24-52-28-32-56-34-30-54-26-4-12-44-38(50)8-18-46-20-14-40-15-21-46)6-1-7-37(49)43-11-3-25-53-29-33-57-35-31-55-27-5-13-45-39(51)9-19-47-22-16-41-17-23-47/h36-45,48-51H,1-35H2.

What are the key properties of 1,5-bis[3-[2-[2-[3-[(1-hydroxy-3-piperazin-1-ylpropyl)amino]propoxy]ethoxy]ethoxy]propylamino]pentane-1,5-diol?

1,5-bis[3-[2-[2-[3-[(1-hydroxy-3-piperazin-1-ylpropyl)amino]propoxy]ethoxy]ethoxy]propylamino]pentane-1,5-diol has a molecular weight of 825.15 g/mol, XLogP of -1.96, 42 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-bis[3-[2-[2-[3-[(1-hydroxy-3-piperazin-1-ylpropyl)amino]propoxy]ethoxy]ethoxy]propylamino]pentane-1,5-diol is sourced from PubChem (CID 144945660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).