2-[4-[2-[3-[bis[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate

C80H150N4O6S2 — CID 174190953

About 2-[4-[2-[3-[bis[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate

2-[4-[2-[3-[bis[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate (PubChem CID 174190953) has the molecular formula C80H150N4O6S2 and a molecular weight of 1328.24 g/mol. Its IUPAC name is 2-[4-[2-[3-[bis[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate.

Molecular Properties

• Compound Name: 2-[4-[2-[3-[bis[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate
• PubChem CID: 174190953
• Molecular Formula: C80H150N4O6S2
• Molecular Weight: 1328.24 g/mol
• Exact Mass: 1327.10
• IUPAC Name: 2-[4-[2-[3-[bis[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC[C@H](O)CN(C[C@@H](O)CCCCCC/C=C\C/C=C\C/C=C\CC)C(C)CCSSCCN1CCN(CCOC(=O)CCCN(CC(O)CCCCCCCCCCCC)CC(O)CCCCCCCCCCCC)CC1
• InChI: InChI=1S/C80H150N4O6S2/c1-6-10-14-18-22-26-30-32-34-36-40-44-48-52-57-78(87)73-84(74-79(88)58-53-49-45-41-37-35-33-31-27-23-19-15-11-7-2)75(5)60-69-91-92-70-67-82-64-62-81(63-65-82)66-68-90-80(89)59-54-61-83(71-76(85)55-50-46-42-38-28-24-20-16-12-8-3)72-77(86)56-51-47-43-39-29-25-21-17-13-9-4/h10-11,14-15,22-23,26-27,32-35,75-79,85-88H,6-9,12-13,16-21,24-25,28-31,36-74H2,1-5H3/b14-10-,15-11-,26-22-,27-23-,34-32-,35-33-/t75?,76?,77?,78-,79-/m0/s1
• InChIKey: LYBOZBCQMARGOS-GMCYXOSVSA-N
• XLogP: 20.16
• TPSA: 120.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 69
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1328.24
LogP ≤ 5	20.16
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-[3-[bis[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate?

The IUPAC name of 2-[4-[2-[3-[bis[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate (CID 174190953) is 2-[4-[2-[3-[bis[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate.

What is the SMILES notation for 2-[4-[2-[3-[bis[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate?

The canonical SMILES for 2-[4-[2-[3-[bis[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate is CC/C=C\C/C=C\C/C=C\CCCCCC[C@H](O)CN(C[C@@H](O)CCCCCC/C=C\C/C=C\C/C=C\CC)C(C)CCSSCCN1CCN(CCOC(=O)CCCN(CC(O)CCCCCCCCCCCC)CC(O)CCCCCCCCCCCC)CC1.

What is the InChIKey of 2-[4-[2-[3-[bis[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate?

The InChIKey is LYBOZBCQMARGOS-GMCYXOSVSA-N. The full InChI is InChI=1S/C80H150N4O6S2/c1-6-10-14-18-22-26-30-32-34-36-40-44-48-52-57-78(87)73-84(74-79(88)58-53-49-45-41-37-35-33-31-27-23-19-15-11-7-2)75(5)60-69-91-92-70-67-82-64-62-81(63-65-82)66-68-90-80(89)59-54-61-83(71-76(85)55-50-46-42-38-28-24-20-16-12-8-3)72-77(86)56-51-47-43-39-29-25-21-17-13-9-4/h10-11,14-15,22-23,26-27,32-35,75-79,85-88H,6-9,12-13,16-21,24-25,28-31,36-74H2,1-5H3/b14-10-,15-11-,26-22-,27-23-,34-32-,35-33-/t75?,76?,77?,78-,79-/m0/s1.

What are the key properties of 2-[4-[2-[3-[bis[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate?

2-[4-[2-[3-[bis[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate has a molecular weight of 1328.24 g/mol, XLogP of 20.16, 69 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-[bis[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate is sourced from PubChem (CID 174190953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).