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

C88H162N4O6S2 — CID 174190877

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

2-[4-[2-[4-[bis[(Z,2S)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate (PubChem CID 174190877) has the molecular formula C88H162N4O6S2 and a molecular weight of 1436.42 g/mol. Its IUPAC name is 2-[4-[2-[4-[bis[(Z,2S)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[bis[(Z,2S)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate
• PubChem CID: 174190877
• Molecular Formula: C88H162N4O6S2
• Molecular Weight: 1436.42 g/mol
• Exact Mass: 1435.19
• IUPAC Name: 2-[4-[2-[4-[bis[(Z,2S)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC[C@@H](O)CN(CCCC(=O)OCCN1CCN(CCSSCCCCN(C[C@@H](O)CCCCCC/C=C\CCCCCCCC)C[C@@H](O)CCCCCC/C=C\CCCCCCCC)CC1)C[C@H](O)CCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C88H162N4O6S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-64-84(93)80-91(81-85(94)65-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)69-61-62-78-99-100-79-76-90-73-71-89(72-74-90)75-77-98-88(97)68-63-70-92(82-86(95)66-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)83-87(96)67-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h11-12,15-16,23-24,27-28,33-40,84-87,93-96H,5-10,13-14,17-22,25-26,29-32,41-83H2,1-4H3/b15-11-,16-12-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-/t84-,85-,86+,87+/m0/s1
• InChIKey: WRXRSILEWMXGKP-BBFSLBMJSA-N
• XLogP: 22.83
• TPSA: 120.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 76
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1436.42
LogP ≤ 5	22.83
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[(Z,2S)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate?

The IUPAC name of 2-[4-[2-[4-[bis[(Z,2S)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate (CID 174190877) is 2-[4-[2-[4-[bis[(Z,2S)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate.

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

The canonical SMILES for 2-[4-[2-[4-[bis[(Z,2S)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate is CC/C=C\C/C=C\C/C=C\CCCCCC[C@@H](O)CN(CCCC(=O)OCCN1CCN(CCSSCCCCN(C[C@@H](O)CCCCCC/C=C\CCCCCCCC)C[C@@H](O)CCCCCC/C=C\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[(Z,2S)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate?

The InChIKey is WRXRSILEWMXGKP-BBFSLBMJSA-N. The full InChI is InChI=1S/C88H162N4O6S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-64-84(93)80-91(81-85(94)65-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)69-61-62-78-99-100-79-76-90-73-71-89(72-74-90)75-77-98-88(97)68-63-70-92(82-86(95)66-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)83-87(96)67-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h11-12,15-16,23-24,27-28,33-40,84-87,93-96H,5-10,13-14,17-22,25-26,29-32,41-83H2,1-4H3/b15-11-,16-12-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-/t84-,85-,86+,87+/m0/s1.

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

2-[4-[2-[4-[bis[(Z,2S)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate has a molecular weight of 1436.42 g/mol, XLogP of 22.83, 76 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[(Z,2S)-2-hydroxyoctadec-9-enyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate is sourced from PubChem (CID 174190877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).