2-[4-[2-[4-[bis(2-hydroxytetradecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(Z,2R)-2-hydroxyoctadec-9-enyl]amino]pentanoate

C81H160N4O6S2 — CID 174190943

About 2-[4-[2-[4-[bis(2-hydroxytetradecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(Z,2R)-2-hydroxyoctadec-9-enyl]amino]pentanoate

2-[4-[2-[4-[bis(2-hydroxytetradecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(Z,2R)-2-hydroxyoctadec-9-enyl]amino]pentanoate (PubChem CID 174190943) has the molecular formula C81H160N4O6S2 and a molecular weight of 1350.33 g/mol. Its IUPAC name is 2-[4-[2-[4-[bis(2-hydroxytetradecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(Z,2R)-2-hydroxyoctadec-9-enyl]amino]pentanoate.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[bis(2-hydroxytetradecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(Z,2R)-2-hydroxyoctadec-9-enyl]amino]pentanoate
• PubChem CID: 174190943
• Molecular Formula: C81H160N4O6S2
• Molecular Weight: 1350.33 g/mol
• Exact Mass: 1349.18
• IUPAC Name: 2-[4-[2-[4-[bis(2-hydroxytetradecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(Z,2R)-2-hydroxyoctadec-9-enyl]amino]pentanoate
• SMILES: CCCCCCCC/C=C\CCCCCC[C@@H](O)CN(CCCCC(=O)OCCN1CCN(CCSSCCCCN(CC(O)CCCCCCCCCCCC)CC(O)CCCCCCCCCCCC)CC1)C[C@H](O)CCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C81H160N4O6S2/c1-5-9-13-17-21-25-29-31-33-35-39-43-47-49-57-77(86)73-84(74-78(87)58-50-48-44-40-36-34-32-30-26-22-18-14-10-6-2)62-54-53-61-81(90)91-70-68-82-64-66-83(67-65-82)69-72-93-92-71-56-55-63-85(75-79(88)59-51-45-41-37-27-23-19-15-11-7-3)76-80(89)60-52-46-42-38-28-24-20-16-12-8-4/h31-34,77-80,86-89H,5-30,35-76H2,1-4H3/b33-31-,34-32-/t77-,78-,79?,80?/m1/s1
• InChIKey: DBGODNSAGNQOFO-ZFYOXLQZSA-N
• XLogP: 21.44
• TPSA: 120.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 75
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.33
LogP ≤ 5	21.44
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-[2-[4-[bis(2-hydroxytetradecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(Z,2R)-2-hydroxyoctadec-9-enyl]amino]pentanoate?

The IUPAC name of 2-[4-[2-[4-[bis(2-hydroxytetradecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(Z,2R)-2-hydroxyoctadec-9-enyl]amino]pentanoate (CID 174190943) is 2-[4-[2-[4-[bis(2-hydroxytetradecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(Z,2R)-2-hydroxyoctadec-9-enyl]amino]pentanoate.

What is the SMILES notation for 2-[4-[2-[4-[bis(2-hydroxytetradecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(Z,2R)-2-hydroxyoctadec-9-enyl]amino]pentanoate?

The canonical SMILES for 2-[4-[2-[4-[bis(2-hydroxytetradecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(Z,2R)-2-hydroxyoctadec-9-enyl]amino]pentanoate is CCCCCCCC/C=C\CCCCCC[C@@H](O)CN(CCCCC(=O)OCCN1CCN(CCSSCCCCN(CC(O)CCCCCCCCCCCC)CC(O)CCCCCCCCCCCC)CC1)C[C@H](O)CCCCCC/C=C\CCCCCCCC.

What is the InChIKey of 2-[4-[2-[4-[bis(2-hydroxytetradecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(Z,2R)-2-hydroxyoctadec-9-enyl]amino]pentanoate?

The InChIKey is DBGODNSAGNQOFO-ZFYOXLQZSA-N. The full InChI is InChI=1S/C81H160N4O6S2/c1-5-9-13-17-21-25-29-31-33-35-39-43-47-49-57-77(86)73-84(74-78(87)58-50-48-44-40-36-34-32-30-26-22-18-14-10-6-2)62-54-53-61-81(90)91-70-68-82-64-66-83(67-65-82)69-72-93-92-71-56-55-63-85(75-79(88)59-51-45-41-37-27-23-19-15-11-7-3)76-80(89)60-52-46-42-38-28-24-20-16-12-8-4/h31-34,77-80,86-89H,5-30,35-76H2,1-4H3/b33-31-,34-32-/t77-,78-,79?,80?/m1/s1.

What are the key properties of 2-[4-[2-[4-[bis(2-hydroxytetradecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(Z,2R)-2-hydroxyoctadec-9-enyl]amino]pentanoate?

2-[4-[2-[4-[bis(2-hydroxytetradecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(Z,2R)-2-hydroxyoctadec-9-enyl]amino]pentanoate has a molecular weight of 1350.33 g/mol, XLogP of 21.44, 75 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[bis(2-hydroxytetradecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(Z,2R)-2-hydroxyoctadec-9-enyl]amino]pentanoate is sourced from PubChem (CID 174190943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).