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

C73H136N4O6S2 — CID 174190986

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

2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate (PubChem CID 174190986) has the molecular formula C73H136N4O6S2 and a molecular weight of 1230.05 g/mol. Its IUPAC name is 2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate
• PubChem CID: 174190986
• Molecular Formula: C73H136N4O6S2
• Molecular Weight: 1230.05 g/mol
• Exact Mass: 1228.99
• IUPAC Name: 2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC[C@@H](O)CN(CCCCC(=O)OCCN1CCN(CCSSCCCCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)CC1)C[C@H](O)CCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C73H136N4O6S2/c1-5-9-13-17-21-23-25-27-29-31-33-35-39-43-51-69(78)65-76(66-70(79)52-44-40-36-34-32-30-28-26-24-22-18-14-10-6-2)54-46-45-53-73(82)83-62-60-74-56-58-75(59-57-74)61-64-85-84-63-48-47-55-77(67-71(80)49-41-37-19-15-11-7-3)68-72(81)50-42-38-20-16-12-8-4/h9-10,13-14,21-24,27-30,69-72,78-81H,5-8,11-12,15-20,25-26,31-68H2,1-4H3/b13-9-,14-10-,23-21-,24-22-,29-27-,30-28-/t69-,70-,71?,72?/m1/s1
• InChIKey: GFTYBDJCLHOPJS-IXNRLALXSA-N
• XLogP: 17.43
• TPSA: 120.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 63
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1230.05
LogP ≤ 5	17.43
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-hydroxydecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate?

The IUPAC name of 2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate (CID 174190986) is 2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate.

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

The canonical SMILES for 2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate is CC/C=C\C/C=C\C/C=C\CCCCCC[C@@H](O)CN(CCCCC(=O)OCCN1CCN(CCSSCCCCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)CC1)C[C@H](O)CCCCCC/C=C\C/C=C\C/C=C\CC.

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

The InChIKey is GFTYBDJCLHOPJS-IXNRLALXSA-N. The full InChI is InChI=1S/C73H136N4O6S2/c1-5-9-13-17-21-23-25-27-29-31-33-35-39-43-51-69(78)65-76(66-70(79)52-44-40-36-34-32-30-28-26-24-22-18-14-10-6-2)54-46-45-53-73(82)83-62-60-74-56-58-75(59-57-74)61-64-85-84-63-48-47-55-77(67-71(80)49-41-37-19-15-11-7-3)68-72(81)50-42-38-20-16-12-8-4/h9-10,13-14,21-24,27-30,69-72,78-81H,5-8,11-12,15-20,25-26,31-68H2,1-4H3/b13-9-,14-10-,23-21-,24-22-,29-27-,30-28-/t69-,70-,71?,72?/m1/s1.

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

2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate has a molecular weight of 1230.05 g/mol, XLogP of 17.43, 63 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-hydroxydecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate is sourced from PubChem (CID 174190986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).