2-[4-[4-[4-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate

C74H146N4O6S2 — CID 166078336

About 2-[4-[4-[4-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate

2-[4-[4-[4-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate (PubChem CID 166078336) has the molecular formula C74H146N4O6S2 and a molecular weight of 1252.14 g/mol. Its IUPAC name is 2-[4-[4-[4-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
• PubChem CID: 166078336
• Molecular Formula: C74H146N4O6S2
• Molecular Weight: 1252.14 g/mol
• Exact Mass: 1251.07
• IUPAC Name: 2-[4-[4-[4-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
• SMILES: CCCCCCCC/C=C\CCCCCCC(O)CN(CCCCSSCCCCN1CCN(CCOC(=O)CCCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)CC1)CC(O)CCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C74H146N4O6S2/c1-5-9-13-17-21-23-25-27-29-31-33-35-39-43-52-70(79)66-77(67-71(80)53-44-40-36-34-32-30-28-26-24-22-18-14-10-6-2)56-46-48-65-86-85-64-47-45-55-75-58-60-76(61-59-75)62-63-84-74(83)54-49-57-78(68-72(81)50-41-37-19-15-11-7-3)69-73(82)51-42-38-20-16-12-8-4/h27-30,70-73,79-82H,5-26,31-69H2,1-4H3/b29-27-,30-28-
• InChIKey: CDBZDBAGFQLGOE-ZUELCTOOSA-N
• XLogP: 18.71
• TPSA: 120.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 68
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1252.14
LogP ≤ 5	18.71
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate?

The IUPAC name of 2-[4-[4-[4-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate (CID 166078336) is 2-[4-[4-[4-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate.

What is the SMILES notation for 2-[4-[4-[4-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate?

The canonical SMILES for 2-[4-[4-[4-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate is CCCCCCCC/C=C\CCCCCCC(O)CN(CCCCSSCCCCN1CCN(CCOC(=O)CCCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)CC1)CC(O)CCCCCC/C=C\CCCCCCCC.

What is the InChIKey of 2-[4-[4-[4-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate?

The InChIKey is CDBZDBAGFQLGOE-ZUELCTOOSA-N. The full InChI is InChI=1S/C74H146N4O6S2/c1-5-9-13-17-21-23-25-27-29-31-33-35-39-43-52-70(79)66-77(67-71(80)53-44-40-36-34-32-30-28-26-24-22-18-14-10-6-2)56-46-48-65-86-85-64-47-45-55-75-58-60-76(61-59-75)62-63-84-74(83)54-49-57-78(68-72(81)50-41-37-19-15-11-7-3)69-73(82)51-42-38-20-16-12-8-4/h27-30,70-73,79-82H,5-26,31-69H2,1-4H3/b29-27-,30-28-.

What are the key properties of 2-[4-[4-[4-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate?

2-[4-[4-[4-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate has a molecular weight of 1252.14 g/mol, XLogP of 18.71, 68 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[bis[(Z)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]butyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydecyl)amino]butanoate is sourced from PubChem (CID 166078336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).