2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethyl 5-[bis(2-hydroxydodecyl)amino]pentanoate

C42H78N4O4S2 — CID 166078596

About 2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethyl 5-[bis(2-hydroxydodecyl)amino]pentanoate

2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethyl 5-[bis(2-hydroxydodecyl)amino]pentanoate (PubChem CID 166078596) has the molecular formula C42H78N4O4S2 and a molecular weight of 767.24 g/mol. Its IUPAC name is 2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethyl 5-[bis(2-hydroxydodecyl)amino]pentanoate.

Molecular Properties

• Compound Name: 2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethyl 5-[bis(2-hydroxydodecyl)amino]pentanoate
• PubChem CID: 166078596
• Molecular Formula: C42H78N4O4S2
• Molecular Weight: 767.24 g/mol
• Exact Mass: 766.55
• IUPAC Name: 2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethyl 5-[bis(2-hydroxydodecyl)amino]pentanoate
• SMILES: CCCCCCCCCCC(O)CN(CCCCC(=O)OCCN1CCN(CCSSc2ccccn2)CC1)CC(O)CCCCCCCCCC
• InChI: InChI=1S/C42H78N4O4S2/c1-3-5-7-9-11-13-15-17-23-39(47)37-46(38-40(48)24-18-16-14-12-10-8-6-4-2)28-22-20-26-42(49)50-35-33-44-29-31-45(32-30-44)34-36-51-52-41-25-19-21-27-43-41/h19,21,25,27,39-40,47-48H,3-18,20,22-24,26,28-38H2,1-2H3
• InChIKey: OYNDZIQVSZNBTE-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 89.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.24
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethyl 5-[bis(2-hydroxydodecyl)amino]pentanoate?

The IUPAC name of 2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethyl 5-[bis(2-hydroxydodecyl)amino]pentanoate (CID 166078596) is 2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethyl 5-[bis(2-hydroxydodecyl)amino]pentanoate.

What is the SMILES notation for 2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethyl 5-[bis(2-hydroxydodecyl)amino]pentanoate?

The canonical SMILES for 2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethyl 5-[bis(2-hydroxydodecyl)amino]pentanoate is CCCCCCCCCCC(O)CN(CCCCC(=O)OCCN1CCN(CCSSc2ccccn2)CC1)CC(O)CCCCCCCCCC.

What is the InChIKey of 2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethyl 5-[bis(2-hydroxydodecyl)amino]pentanoate?

The InChIKey is OYNDZIQVSZNBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78N4O4S2/c1-3-5-7-9-11-13-15-17-23-39(47)37-46(38-40(48)24-18-16-14-12-10-8-6-4-2)28-22-20-26-42(49)50-35-33-44-29-31-45(32-30-44)34-36-51-52-41-25-19-21-27-43-41/h19,21,25,27,39-40,47-48H,3-18,20,22-24,26,28-38H2,1-2H3.

What are the key properties of 2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethyl 5-[bis(2-hydroxydodecyl)amino]pentanoate?

2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethyl 5-[bis(2-hydroxydodecyl)amino]pentanoate has a molecular weight of 767.24 g/mol, XLogP of 9.24, 35 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(pyridin-2-yldisulfanyl)ethyl]piperazin-1-yl]ethyl 5-[bis(2-hydroxydodecyl)amino]pentanoate is sourced from PubChem (CID 166078596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).