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

C75H140N4O6S2 — CID 166078541

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

2-[4-[2-[3-[bis(2-hydroxydodecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate (PubChem CID 166078541) has the molecular formula C75H140N4O6S2 and a molecular weight of 1258.10 g/mol. Its IUPAC name is 2-[4-[2-[3-[bis(2-hydroxydodecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate.

Molecular Properties

• Compound Name: 2-[4-[2-[3-[bis(2-hydroxydodecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate
• PubChem CID: 166078541
• Molecular Formula: C75H140N4O6S2
• Molecular Weight: 1258.10 g/mol
• Exact Mass: 1257.02
• IUPAC Name: 2-[4-[2-[3-[bis(2-hydroxydodecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCC(O)CN(CCCC(=O)OCCN1CCN(CCSSCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC1)CC(O)CCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C75H140N4O6S2/c1-5-9-13-17-21-25-27-29-31-33-35-39-43-47-51-71(80)67-78(68-72(81)52-48-44-40-36-34-32-30-28-26-22-18-14-10-6-2)56-49-55-75(84)85-64-62-76-58-60-77(61-59-76)63-66-87-86-65-50-57-79(69-73(82)53-45-41-37-23-19-15-11-7-3)70-74(83)54-46-42-38-24-20-16-12-8-4/h9-10,13-14,21-22,25-26,29-32,71-74,80-83H,5-8,11-12,15-20,23-24,27-28,33-70H2,1-4H3/b13-9-,14-10-,25-21-,26-22-,31-29-,32-30-
• InChIKey: HSFUWFGRJRQAQK-MNHUMKINSA-N
• XLogP: 18.21
• TPSA: 120.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 65
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.10
LogP ≤ 5	18.21
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(2-hydroxydodecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate?

The IUPAC name of 2-[4-[2-[3-[bis(2-hydroxydodecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate (CID 166078541) is 2-[4-[2-[3-[bis(2-hydroxydodecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate.

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

The canonical SMILES for 2-[4-[2-[3-[bis(2-hydroxydodecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate is CC/C=C\C/C=C\C/C=C\CCCCCCC(O)CN(CCCC(=O)OCCN1CCN(CCSSCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC1)CC(O)CCCCCC/C=C\C/C=C\C/C=C\CC.

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

The InChIKey is HSFUWFGRJRQAQK-MNHUMKINSA-N. The full InChI is InChI=1S/C75H140N4O6S2/c1-5-9-13-17-21-25-27-29-31-33-35-39-43-47-51-71(80)67-78(68-72(81)52-48-44-40-36-34-32-30-28-26-22-18-14-10-6-2)56-49-55-75(84)85-64-62-76-58-60-77(61-59-76)63-66-87-86-65-50-57-79(69-73(82)53-45-41-37-23-19-15-11-7-3)70-74(83)54-46-42-38-24-20-16-12-8-4/h9-10,13-14,21-22,25-26,29-32,71-74,80-83H,5-8,11-12,15-20,23-24,27-28,33-70H2,1-4H3/b13-9-,14-10-,25-21-,26-22-,31-29-,32-30-.

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

2-[4-[2-[3-[bis(2-hydroxydodecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate has a molecular weight of 1258.10 g/mol, XLogP of 18.21, 65 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(2-hydroxydodecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate is sourced from PubChem (CID 166078541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).