[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-[[3-[3-[(Z)-non-2-enoxy]-3-oxopropyl]phenyl]methyl]amino]octanoate

C41H68N2O5S — CID 130187752

About [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-[[3-[3-[(Z)-non-2-enoxy]-3-oxopropyl]phenyl]methyl]amino]octanoate

[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-[[3-[3-[(Z)-non-2-enoxy]-3-oxopropyl]phenyl]methyl]amino]octanoate (PubChem CID 130187752) has the molecular formula C41H68N2O5S and a molecular weight of 701.07 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-[[3-[3-[(Z)-non-2-enoxy]-3-oxopropyl]phenyl]methyl]amino]octanoate.

Molecular Properties

• Compound Name: [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-[[3-[3-[(Z)-non-2-enoxy]-3-oxopropyl]phenyl]methyl]amino]octanoate
• PubChem CID: 130187752
• Molecular Formula: C41H68N2O5S
• Molecular Weight: 701.07 g/mol
• Exact Mass: 700.48
• IUPAC Name: [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-[[3-[3-[(Z)-non-2-enoxy]-3-oxopropyl]phenyl]methyl]amino]octanoate
• SMILES: CCCCCC/C=C\COC(=O)CCCCCCCN(Cc1cccc(CCC(=O)OC/C=C\CCCCCC)c1)C(=O)SCCN(C)C
• InChI: InChI=1S/C41H68N2O5S/c1-5-7-9-11-13-18-22-32-47-39(44)27-20-16-15-17-21-30-43(41(46)49-34-31-42(3)4)36-38-26-24-25-37(35-38)28-29-40(45)48-33-23-19-14-12-10-8-6-2/h18-19,22-26,35H,5-17,20-21,27-34,36H2,1-4H3/b22-18-,23-19-
• InChIKey: OVJSSXVNQHHTJT-RSFSRFMPSA-N
• XLogP: 10.32
• TPSA: 76.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.07
LogP ≤ 5	10.32
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-[[3-[3-[(Z)-non-2-enoxy]-3-oxopropyl]phenyl]methyl]amino]octanoate?

The IUPAC name of [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-[[3-[3-[(Z)-non-2-enoxy]-3-oxopropyl]phenyl]methyl]amino]octanoate (CID 130187752) is [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-[[3-[3-[(Z)-non-2-enoxy]-3-oxopropyl]phenyl]methyl]amino]octanoate.

What is the SMILES notation for [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-[[3-[3-[(Z)-non-2-enoxy]-3-oxopropyl]phenyl]methyl]amino]octanoate?

The canonical SMILES for [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-[[3-[3-[(Z)-non-2-enoxy]-3-oxopropyl]phenyl]methyl]amino]octanoate is CCCCCC/C=C\COC(=O)CCCCCCCN(Cc1cccc(CCC(=O)OC/C=C\CCCCCC)c1)C(=O)SCCN(C)C.

What is the InChIKey of [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-[[3-[3-[(Z)-non-2-enoxy]-3-oxopropyl]phenyl]methyl]amino]octanoate?

The InChIKey is OVJSSXVNQHHTJT-RSFSRFMPSA-N. The full InChI is InChI=1S/C41H68N2O5S/c1-5-7-9-11-13-18-22-32-47-39(44)27-20-16-15-17-21-30-43(41(46)49-34-31-42(3)4)36-38-26-24-25-37(35-38)28-29-40(45)48-33-23-19-14-12-10-8-6-2/h18-19,22-26,35H,5-17,20-21,27-34,36H2,1-4H3/b22-18-,23-19-.

What are the key properties of [(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-[[3-[3-[(Z)-non-2-enoxy]-3-oxopropyl]phenyl]methyl]amino]octanoate?

[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-[[3-[3-[(Z)-non-2-enoxy]-3-oxopropyl]phenyl]methyl]amino]octanoate has a molecular weight of 701.07 g/mol, XLogP of 10.32, 30 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-[[3-[3-[(Z)-non-2-enoxy]-3-oxopropyl]phenyl]methyl]amino]octanoate is sourced from PubChem (CID 130187752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).