1-[3-[2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]propyl-(2-hydroxynonyl)amino]decan-2-ol

C55H114N4O4S4 — CID 170367275

About 1-[3-[2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]propyl-(2-hydroxynonyl)amino]decan-2-ol

1-[3-[2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]propyl-(2-hydroxynonyl)amino]decan-2-ol (PubChem CID 170367275) has the molecular formula C55H114N4O4S4 and a molecular weight of 1023.81 g/mol. Its IUPAC name is 1-[3-[2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]propyl-(2-hydroxynonyl)amino]decan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]propyl-(2-hydroxynonyl)amino]decan-2-ol
• PubChem CID: 170367275
• Molecular Formula: C55H114N4O4S4
• Molecular Weight: 1023.81 g/mol
• Exact Mass: 1022.77
• IUPAC Name: 1-[3-[2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]propyl-(2-hydroxynonyl)amino]decan-2-ol
• SMILES: CCCCCCCCC(O)CN(CCCSSCCN1CC(C)N(CCSSCCCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)CC1C)CC(O)CCCCCCC
• InChI: InChI=1S/C55H114N4O4S4/c1-7-11-15-19-23-27-33-53(61)47-56(46-52(60)32-26-22-18-14-10-4)36-30-40-64-66-42-38-58-44-51(6)59(45-50(58)5)39-43-67-65-41-31-37-57(48-54(62)34-28-24-20-16-12-8-2)49-55(63)35-29-25-21-17-13-9-3/h50-55,60-63H,7-49H2,1-6H3
• InChIKey: AJPAHOQANLSWNK-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 93.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 51
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.81
LogP ≤ 5	13.58
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': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]propyl-(2-hydroxynonyl)amino]decan-2-ol?

The IUPAC name of 1-[3-[2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]propyl-(2-hydroxynonyl)amino]decan-2-ol (CID 170367275) is 1-[3-[2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]propyl-(2-hydroxynonyl)amino]decan-2-ol.

What is the SMILES notation for 1-[3-[2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]propyl-(2-hydroxynonyl)amino]decan-2-ol?

The canonical SMILES for 1-[3-[2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]propyl-(2-hydroxynonyl)amino]decan-2-ol is CCCCCCCCC(O)CN(CCCSSCCN1CC(C)N(CCSSCCCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)CC1C)CC(O)CCCCCCC.

What is the InChIKey of 1-[3-[2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]propyl-(2-hydroxynonyl)amino]decan-2-ol?

The InChIKey is AJPAHOQANLSWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H114N4O4S4/c1-7-11-15-19-23-27-33-53(61)47-56(46-52(60)32-26-22-18-14-10-4)36-30-40-64-66-42-38-58-44-51(6)59(45-50(58)5)39-43-67-65-41-31-37-57(48-54(62)34-28-24-20-16-12-8-2)49-55(63)35-29-25-21-17-13-9-3/h50-55,60-63H,7-49H2,1-6H3.

What are the key properties of 1-[3-[2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]propyl-(2-hydroxynonyl)amino]decan-2-ol?

1-[3-[2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]propyl-(2-hydroxynonyl)amino]decan-2-ol has a molecular weight of 1023.81 g/mol, XLogP of 13.58, 51 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]-2,5-dimethylpiperazin-1-yl]ethyldisulfanyl]propyl-(2-hydroxynonyl)amino]decan-2-ol is sourced from PubChem (CID 170367275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).