S-[2-[4-[2-[5-[bis(2-hydroxydecyl)amino]pentanoylsulfanyl]ethyl]piperazin-1-yl]ethyl] 5-[bis(2-hydroxydecyl)amino]pentanethioate

C58H116N4O6S2 — CID 166078411

About S-[2-[4-[2-[5-[bis(2-hydroxydecyl)amino]pentanoylsulfanyl]ethyl]piperazin-1-yl]ethyl] 5-[bis(2-hydroxydecyl)amino]pentanethioate

S-[2-[4-[2-[5-[bis(2-hydroxydecyl)amino]pentanoylsulfanyl]ethyl]piperazin-1-yl]ethyl] 5-[bis(2-hydroxydecyl)amino]pentanethioate (PubChem CID 166078411) has the molecular formula C58H116N4O6S2 and a molecular weight of 1029.72 g/mol. Its IUPAC name is S-[2-[4-[2-[5-[bis(2-hydroxydecyl)amino]pentanoylsulfanyl]ethyl]piperazin-1-yl]ethyl] 5-[bis(2-hydroxydecyl)amino]pentanethioate.

Molecular Properties

• Compound Name: S-[2-[4-[2-[5-[bis(2-hydroxydecyl)amino]pentanoylsulfanyl]ethyl]piperazin-1-yl]ethyl] 5-[bis(2-hydroxydecyl)amino]pentanethioate
• PubChem CID: 166078411
• Molecular Formula: C58H116N4O6S2
• Molecular Weight: 1029.72 g/mol
• Exact Mass: 1028.83
• IUPAC Name: S-[2-[4-[2-[5-[bis(2-hydroxydecyl)amino]pentanoylsulfanyl]ethyl]piperazin-1-yl]ethyl] 5-[bis(2-hydroxydecyl)amino]pentanethioate
• SMILES: CCCCCCCCC(O)CN(CCCCC(=O)SCCN1CCN(CCSC(=O)CCCCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)CC1)CC(O)CCCCCCCC
• InChI: InChI=1S/C58H116N4O6S2/c1-5-9-13-17-21-25-33-53(63)49-61(50-54(64)34-26-22-18-14-10-6-2)39-31-29-37-57(67)69-47-45-59-41-43-60(44-42-59)46-48-70-58(68)38-30-32-40-62(51-55(65)35-27-23-19-15-11-7-3)52-56(66)36-28-24-20-16-12-8-4/h53-56,63-66H,5-52H2,1-4H3
• InChIKey: HTHNRAFYFLXMNU-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 128.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 52
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.72
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[2-[5-[bis(2-hydroxydecyl)amino]pentanoylsulfanyl]ethyl]piperazin-1-yl]ethyl] 5-[bis(2-hydroxydecyl)amino]pentanethioate?

The IUPAC name of S-[2-[4-[2-[5-[bis(2-hydroxydecyl)amino]pentanoylsulfanyl]ethyl]piperazin-1-yl]ethyl] 5-[bis(2-hydroxydecyl)amino]pentanethioate (CID 166078411) is S-[2-[4-[2-[5-[bis(2-hydroxydecyl)amino]pentanoylsulfanyl]ethyl]piperazin-1-yl]ethyl] 5-[bis(2-hydroxydecyl)amino]pentanethioate.

What is the SMILES notation for S-[2-[4-[2-[5-[bis(2-hydroxydecyl)amino]pentanoylsulfanyl]ethyl]piperazin-1-yl]ethyl] 5-[bis(2-hydroxydecyl)amino]pentanethioate?

The canonical SMILES for S-[2-[4-[2-[5-[bis(2-hydroxydecyl)amino]pentanoylsulfanyl]ethyl]piperazin-1-yl]ethyl] 5-[bis(2-hydroxydecyl)amino]pentanethioate is CCCCCCCCC(O)CN(CCCCC(=O)SCCN1CCN(CCSC(=O)CCCCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)CC1)CC(O)CCCCCCCC.

What is the InChIKey of S-[2-[4-[2-[5-[bis(2-hydroxydecyl)amino]pentanoylsulfanyl]ethyl]piperazin-1-yl]ethyl] 5-[bis(2-hydroxydecyl)amino]pentanethioate?

The InChIKey is HTHNRAFYFLXMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H116N4O6S2/c1-5-9-13-17-21-25-33-53(63)49-61(50-54(64)34-26-22-18-14-10-6-2)39-31-29-37-57(67)69-47-45-59-41-43-60(44-42-59)46-48-70-58(68)38-30-32-40-62(51-55(65)35-27-23-19-15-11-7-3)52-56(66)36-28-24-20-16-12-8-4/h53-56,63-66H,5-52H2,1-4H3.

What are the key properties of S-[2-[4-[2-[5-[bis(2-hydroxydecyl)amino]pentanoylsulfanyl]ethyl]piperazin-1-yl]ethyl] 5-[bis(2-hydroxydecyl)amino]pentanethioate?

S-[2-[4-[2-[5-[bis(2-hydroxydecyl)amino]pentanoylsulfanyl]ethyl]piperazin-1-yl]ethyl] 5-[bis(2-hydroxydecyl)amino]pentanethioate has a molecular weight of 1029.72 g/mol, XLogP of 12.51, 52 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[4-[2-[5-[bis(2-hydroxydecyl)amino]pentanoylsulfanyl]ethyl]piperazin-1-yl]ethyl] 5-[bis(2-hydroxydecyl)amino]pentanethioate is sourced from PubChem (CID 166078411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).