[(Z)-non-2-enyl] 7-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-tridecan-7-yloxypentyl)amino]heptanoate

C39H74N2O5S — CID 164783096

About [(Z)-non-2-enyl] 7-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-tridecan-7-yloxypentyl)amino]heptanoate

[(Z)-non-2-enyl] 7-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-tridecan-7-yloxypentyl)amino]heptanoate (PubChem CID 164783096) has the molecular formula C39H74N2O5S and a molecular weight of 683.10 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 7-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-tridecan-7-yloxypentyl)amino]heptanoate.

Molecular Properties

• Compound Name: [(Z)-non-2-enyl] 7-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-tridecan-7-yloxypentyl)amino]heptanoate
• PubChem CID: 164783096
• Molecular Formula: C39H74N2O5S
• Molecular Weight: 683.10 g/mol
• Exact Mass: 682.53
• IUPAC Name: [(Z)-non-2-enyl] 7-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-tridecan-7-yloxypentyl)amino]heptanoate
• SMILES: CCCCCC/C=C\COC(=O)CCCCCCN(CCCCC(=O)OC(CCCCCC)CCCCCC)C(=O)SCCN(C)C
• InChI: InChI=1S/C39H74N2O5S/c1-6-9-12-15-16-19-26-34-45-37(42)29-22-17-18-24-31-41(39(44)47-35-33-40(4)5)32-25-23-30-38(43)46-36(27-20-13-10-7-2)28-21-14-11-8-3/h19,26,36H,6-18,20-25,27-35H2,1-5H3/b26-19-
• InChIKey: KGLOJIPARJWDRT-XHPQRKPJSA-N
• XLogP: 10.75
• TPSA: 76.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.10
LogP ≤ 5	10.75
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] 7-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-tridecan-7-yloxypentyl)amino]heptanoate?

The IUPAC name of [(Z)-non-2-enyl] 7-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-tridecan-7-yloxypentyl)amino]heptanoate (CID 164783096) is [(Z)-non-2-enyl] 7-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-tridecan-7-yloxypentyl)amino]heptanoate.

What is the SMILES notation for [(Z)-non-2-enyl] 7-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-tridecan-7-yloxypentyl)amino]heptanoate?

The canonical SMILES for [(Z)-non-2-enyl] 7-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-tridecan-7-yloxypentyl)amino]heptanoate is CCCCCC/C=C\COC(=O)CCCCCCN(CCCCC(=O)OC(CCCCCC)CCCCCC)C(=O)SCCN(C)C.

What is the InChIKey of [(Z)-non-2-enyl] 7-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-tridecan-7-yloxypentyl)amino]heptanoate?

The InChIKey is KGLOJIPARJWDRT-XHPQRKPJSA-N. The full InChI is InChI=1S/C39H74N2O5S/c1-6-9-12-15-16-19-26-34-45-37(42)29-22-17-18-24-31-41(39(44)47-35-33-40(4)5)32-25-23-30-38(43)46-36(27-20-13-10-7-2)28-21-14-11-8-3/h19,26,36H,6-18,20-25,27-35H2,1-5H3/b26-19-.

What are the key properties of [(Z)-non-2-enyl] 7-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-tridecan-7-yloxypentyl)amino]heptanoate?

[(Z)-non-2-enyl] 7-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-tridecan-7-yloxypentyl)amino]heptanoate has a molecular weight of 683.10 g/mol, XLogP of 10.75, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-non-2-enyl] 7-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-tridecan-7-yloxypentyl)amino]heptanoate is sourced from PubChem (CID 164783096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).