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

C75H140N4O6S2 — CID 174190933

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

2-[4-[2-[3-[bis[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate (PubChem CID 174190933) has the molecular formula C75H140N4O6S2 and a molecular weight of 1258.10 g/mol. Its IUPAC name is 2-[4-[2-[3-[bis[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate.

Molecular Properties

• Compound Name: 2-[4-[2-[3-[bis[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate
• PubChem CID: 174190933
• Molecular Formula: C75H140N4O6S2
• Molecular Weight: 1258.10 g/mol
• Exact Mass: 1257.02
• IUPAC Name: 2-[4-[2-[3-[bis[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC[C@H](O)CN(CCCSSCCN1CCN(CCOC(=O)CCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC1)C[C@@H](O)CCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C75H140N4O6S2/c1-5-9-13-17-21-25-27-29-31-33-35-39-43-47-53-73(82)69-79(70-74(83)54-48-44-40-36-34-32-30-28-26-22-18-14-10-6-2)57-50-65-86-87-66-63-77-60-58-76(59-61-77)62-64-85-75(84)55-49-56-78(67-71(80)51-45-41-37-23-19-15-11-7-3)68-72(81)52-46-42-38-24-20-16-12-8-4/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-/t71?,72?,73-,74-/m0/s1
• InChIKey: BDTXDIGTZJWSGZ-ZRQALINZSA-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[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate?

The IUPAC name of 2-[4-[2-[3-[bis[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate (CID 174190933) is 2-[4-[2-[3-[bis[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate.

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

The canonical SMILES for 2-[4-[2-[3-[bis[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate is CC/C=C\C/C=C\C/C=C\CCCCCC[C@H](O)CN(CCCSSCCN1CCN(CCOC(=O)CCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC1)C[C@@H](O)CCCCCC/C=C\C/C=C\C/C=C\CC.

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

The InChIKey is BDTXDIGTZJWSGZ-ZRQALINZSA-N. The full InChI is InChI=1S/C75H140N4O6S2/c1-5-9-13-17-21-25-27-29-31-33-35-39-43-47-53-73(82)69-79(70-74(83)54-48-44-40-36-34-32-30-28-26-22-18-14-10-6-2)57-50-65-86-87-66-63-77-60-58-76(59-61-77)62-64-85-75(84)55-49-56-78(67-71(80)51-45-41-37-23-19-15-11-7-3)68-72(81)52-46-42-38-24-20-16-12-8-4/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-/t71?,72?,73-,74-/m0/s1.

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

2-[4-[2-[3-[bis[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)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[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate is sourced from PubChem (CID 174190933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).