2-[4-[2-[4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate

C89H160N4O6S2 — CID 170650343

About 2-[4-[2-[4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate

2-[4-[2-[4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate (PubChem CID 170650343) has the molecular formula C89H160N4O6S2 and a molecular weight of 1446.41 g/mol. Its IUPAC name is 2-[4-[2-[4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate
• PubChem CID: 170650343
• Molecular Formula: C89H160N4O6S2
• Molecular Weight: 1446.41 g/mol
• Exact Mass: 1445.18
• IUPAC Name: 2-[4-[2-[4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCC(O)CN(CCCCSSCCN1CCN(CCOC(=O)CCCCN(CC(O)CCCCCC/C=C\C/C=C\CCCCC)CC(O)CCCCCC/C=C\C/C=C\CCCCC)CC1)CC(O)CCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C89H160N4O6S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-65-85(94)81-92(82-86(95)66-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)70-62-61-69-89(98)99-78-76-90-72-74-91(75-73-90)77-80-101-100-79-64-63-71-93(83-87(96)67-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)84-88(97)68-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h11-12,15-16,21-28,33-40,85-88,94-97H,5-10,13-14,17-20,29-32,41-84H2,1-4H3/b15-11-,16-12-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-
• InChIKey: FKECSBDYTDHGTF-PIUBEIBCSA-N
• XLogP: 22.77
• TPSA: 120.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 75
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1446.41
LogP ≤ 5	22.77
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[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate?

The IUPAC name of 2-[4-[2-[4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate (CID 170650343) is 2-[4-[2-[4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate.

What is the SMILES notation for 2-[4-[2-[4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate?

The canonical SMILES for 2-[4-[2-[4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate is CC/C=C\C/C=C\C/C=C\CCCCCCC(O)CN(CCCCSSCCN1CCN(CCOC(=O)CCCCN(CC(O)CCCCCC/C=C\C/C=C\CCCCC)CC(O)CCCCCC/C=C\C/C=C\CCCCC)CC1)CC(O)CCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of 2-[4-[2-[4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate?

The InChIKey is FKECSBDYTDHGTF-PIUBEIBCSA-N. The full InChI is InChI=1S/C89H160N4O6S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-65-85(94)81-92(82-86(95)66-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)70-62-61-69-89(98)99-78-76-90-72-74-91(75-73-90)77-80-101-100-79-64-63-71-93(83-87(96)67-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)84-88(97)68-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h11-12,15-16,21-28,33-40,85-88,94-97H,5-10,13-14,17-20,29-32,41-84H2,1-4H3/b15-11-,16-12-,25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-.

What are the key properties of 2-[4-[2-[4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate?

2-[4-[2-[4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate has a molecular weight of 1446.41 g/mol, XLogP of 22.77, 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[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate is sourced from PubChem (CID 170650343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).