[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate

C46H88N2O5S — CID 135130503

About [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate

[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 135130503) has the molecular formula C46H88N2O5S and a molecular weight of 781.29 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

• Compound Name: [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
• PubChem CID: 135130503
• Molecular Formula: C46H88N2O5S
• Molecular Weight: 781.29 g/mol
• Exact Mass: 780.64
• IUPAC Name: [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
• SMILES: CCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCC)C(=O)SCCN(C)C
• InChI: InChI=1S/C46H88N2O5S/c1-6-9-12-15-17-26-33-41-52-44(49)36-29-22-18-24-31-38-48(46(51)54-42-40-47(4)5)39-32-25-19-23-30-37-45(50)53-43(34-27-20-14-11-8-3)35-28-21-16-13-10-7-2/h26,33,43H,6-25,27-32,34-42H2,1-5H3/b33-26-
• InChIKey: XGOHQZDUNCUDPI-MKFPQRGTSA-N
• XLogP: 13.48
• TPSA: 76.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.29
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate?

The IUPAC name of [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate (CID 135130503) is [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate.

What is the SMILES notation for [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate?

The canonical SMILES for [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate is CCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCC)C(=O)SCCN(C)C.

What is the InChIKey of [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate?

The InChIKey is XGOHQZDUNCUDPI-MKFPQRGTSA-N. The full InChI is InChI=1S/C46H88N2O5S/c1-6-9-12-15-17-26-33-41-52-44(49)36-29-22-18-24-31-38-48(46(51)54-42-40-47(4)5)39-32-25-19-23-30-37-45(50)53-43(34-27-20-14-11-8-3)35-28-21-16-13-10-7-2/h26,33,43H,6-25,27-32,34-42H2,1-5H3/b33-26-.

What are the key properties of [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate?

[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 781.29 g/mol, XLogP of 13.48, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 135130503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).