(Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-[4-[2-(4-propylpiperazin-1-yl)ethyldisulfanyl]butyl]amino]octadec-9-en-2-ol

C49H97N3O2S2 — CID 166078364

About (Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-[4-[2-(4-propylpiperazin-1-yl)ethyldisulfanyl]butyl]amino]octadec-9-en-2-ol

(Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-[4-[2-(4-propylpiperazin-1-yl)ethyldisulfanyl]butyl]amino]octadec-9-en-2-ol (PubChem CID 166078364) has the molecular formula C49H97N3O2S2 and a molecular weight of 824.47 g/mol. Its IUPAC name is (Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-[4-[2-(4-propylpiperazin-1-yl)ethyldisulfanyl]butyl]amino]octadec-9-en-2-ol.

Molecular Properties

• Compound Name: (Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-[4-[2-(4-propylpiperazin-1-yl)ethyldisulfanyl]butyl]amino]octadec-9-en-2-ol
• PubChem CID: 166078364
• Molecular Formula: C49H97N3O2S2
• Molecular Weight: 824.47 g/mol
• Exact Mass: 823.70
• IUPAC Name: (Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-[4-[2-(4-propylpiperazin-1-yl)ethyldisulfanyl]butyl]amino]octadec-9-en-2-ol
• SMILES: CCCCCCCC/C=C\CCCCCCC(O)CN(CCCCSSCCN1CCN(CCC)CC1)CC(O)CCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C49H97N3O2S2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-35-48(53)46-52(38-33-34-44-55-56-45-43-51-41-39-50(37-6-3)40-42-51)47-49(54)36-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,48-49,53-54H,4-18,23-47H2,1-3H3/b21-19-,22-20-
• InChIKey: QIUHBXNABOWRBH-WRBBJXAJSA-N
• XLogP: 13.49
• TPSA: 50.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.47
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-[4-[2-(4-propylpiperazin-1-yl)ethyldisulfanyl]butyl]amino]octadec-9-en-2-ol?

The IUPAC name of (Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-[4-[2-(4-propylpiperazin-1-yl)ethyldisulfanyl]butyl]amino]octadec-9-en-2-ol (CID 166078364) is (Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-[4-[2-(4-propylpiperazin-1-yl)ethyldisulfanyl]butyl]amino]octadec-9-en-2-ol.

What is the SMILES notation for (Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-[4-[2-(4-propylpiperazin-1-yl)ethyldisulfanyl]butyl]amino]octadec-9-en-2-ol?

The canonical SMILES for (Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-[4-[2-(4-propylpiperazin-1-yl)ethyldisulfanyl]butyl]amino]octadec-9-en-2-ol is CCCCCCCC/C=C\CCCCCCC(O)CN(CCCCSSCCN1CCN(CCC)CC1)CC(O)CCCCCC/C=C\CCCCCCCC.

What is the InChIKey of (Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-[4-[2-(4-propylpiperazin-1-yl)ethyldisulfanyl]butyl]amino]octadec-9-en-2-ol?

The InChIKey is QIUHBXNABOWRBH-WRBBJXAJSA-N. The full InChI is InChI=1S/C49H97N3O2S2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-35-48(53)46-52(38-33-34-44-55-56-45-43-51-41-39-50(37-6-3)40-42-51)47-49(54)36-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,48-49,53-54H,4-18,23-47H2,1-3H3/b21-19-,22-20-.

What are the key properties of (Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-[4-[2-(4-propylpiperazin-1-yl)ethyldisulfanyl]butyl]amino]octadec-9-en-2-ol?

(Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-[4-[2-(4-propylpiperazin-1-yl)ethyldisulfanyl]butyl]amino]octadec-9-en-2-ol has a molecular weight of 824.47 g/mol, XLogP of 13.49, 43 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[[(Z)-2-hydroxyoctadec-9-enyl]-[4-[2-(4-propylpiperazin-1-yl)ethyldisulfanyl]butyl]amino]octadec-9-en-2-ol is sourced from PubChem (CID 166078364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).