[(Z)-non-2-enyl] 4-[3-[2-(dimethylamino)ethylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]propyl]benzoate;propane

C44H76N2O5S — CID 156647284

About [(Z)-non-2-enyl] 4-[3-[2-(dimethylamino)ethylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]propyl]benzoate;propane

[(Z)-non-2-enyl] 4-[3-[2-(dimethylamino)ethylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]propyl]benzoate;propane (PubChem CID 156647284) has the molecular formula C44H76N2O5S and a molecular weight of 745.17 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 4-[3-[2-(dimethylamino)ethylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]propyl]benzoate;propane.

Molecular Properties

• Compound Name: [(Z)-non-2-enyl] 4-[3-[2-(dimethylamino)ethylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]propyl]benzoate;propane
• PubChem CID: 156647284
• Molecular Formula: C44H76N2O5S
• Molecular Weight: 745.17 g/mol
• Exact Mass: 744.55
• IUPAC Name: [(Z)-non-2-enyl] 4-[3-[2-(dimethylamino)ethylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]propyl]benzoate;propane
• SMILES: CCC.CCCCCC/C=C\COC(=O)CCCCCCCN(CCCc1ccc(C(=O)OC/C=C\CCCCCC)cc1)C(=O)SCCN(C)C
• InChI: InChI=1S/C41H68N2O5S.C3H8/c1-5-7-9-11-13-18-22-34-47-39(44)26-20-16-15-17-21-31-43(41(46)49-36-33-42(3)4)32-24-25-37-27-29-38(30-28-37)40(45)48-35-23-19-14-12-10-8-6-2;1-3-2/h18-19,22-23,27-30H,5-17,20-21,24-26,31-36H2,1-4H3;3H2,1-2H3/b22-18-,23-19-
• InChIKey: QDUCCRYGGSIUCN-WXHPZBCZSA-N
• XLogP: 11.85
• TPSA: 76.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.17
LogP ≤ 5	11.85
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] 4-[3-[2-(dimethylamino)ethylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]propyl]benzoate;propane?

The IUPAC name of [(Z)-non-2-enyl] 4-[3-[2-(dimethylamino)ethylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]propyl]benzoate;propane (CID 156647284) is [(Z)-non-2-enyl] 4-[3-[2-(dimethylamino)ethylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]propyl]benzoate;propane.

What is the SMILES notation for [(Z)-non-2-enyl] 4-[3-[2-(dimethylamino)ethylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]propyl]benzoate;propane?

The canonical SMILES for [(Z)-non-2-enyl] 4-[3-[2-(dimethylamino)ethylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]propyl]benzoate;propane is CCC.CCCCCC/C=C\COC(=O)CCCCCCCN(CCCc1ccc(C(=O)OC/C=C\CCCCCC)cc1)C(=O)SCCN(C)C.

What is the InChIKey of [(Z)-non-2-enyl] 4-[3-[2-(dimethylamino)ethylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]propyl]benzoate;propane?

The InChIKey is QDUCCRYGGSIUCN-WXHPZBCZSA-N. The full InChI is InChI=1S/C41H68N2O5S.C3H8/c1-5-7-9-11-13-18-22-34-47-39(44)26-20-16-15-17-21-31-43(41(46)49-36-33-42(3)4)32-24-25-37-27-29-38(30-28-37)40(45)48-35-23-19-14-12-10-8-6-2;1-3-2/h18-19,22-23,27-30H,5-17,20-21,24-26,31-36H2,1-4H3;3H2,1-2H3/b22-18-,23-19-;.

What are the key properties of [(Z)-non-2-enyl] 4-[3-[2-(dimethylamino)ethylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]propyl]benzoate;propane?

[(Z)-non-2-enyl] 4-[3-[2-(dimethylamino)ethylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]propyl]benzoate;propane has a molecular weight of 745.17 g/mol, XLogP of 11.85, 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] 4-[3-[2-(dimethylamino)ethylsulfanylcarbonyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]propyl]benzoate;propane is sourced from PubChem (CID 156647284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).