[(Z)-non-2-enyl] 6-[3-(diethylamino)propylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-heptadecan-9-yloxy-4-oxobutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]butanoate

C117H222N6O15S3 — CID 163941779

About [(Z)-non-2-enyl] 6-[3-(diethylamino)propylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-heptadecan-9-yloxy-4-oxobutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]butanoate

[(Z)-non-2-enyl] 6-[3-(diethylamino)propylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-heptadecan-9-yloxy-4-oxobutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]butanoate (PubChem CID 163941779) has the molecular formula C117H222N6O15S3 and a molecular weight of 2049.29 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 6-[3-(diethylamino)propylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-heptadecan-9-yloxy-4-oxobutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]butanoate.

Molecular Properties

• Compound Name: [(Z)-non-2-enyl] 6-[3-(diethylamino)propylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-heptadecan-9-yloxy-4-oxobutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]butanoate
• PubChem CID: 163941779
• Molecular Formula: C117H222N6O15S3
• Molecular Weight: 2049.29 g/mol
• Exact Mass: 2047.60
• IUPAC Name: [(Z)-non-2-enyl] 6-[3-(diethylamino)propylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-heptadecan-9-yloxy-4-oxobutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]butanoate
• SMILES: CCCCCC/C=C\COC(=O)CCCCCN(CCCC(=O)OC(CCCCCCC)CCCCCCCC)C(=O)SCCCN(CC)CC.CCCCCC/C=C\COC(=O)CCCN(CCCC(=O)OC(CCCCCC)CCCCCC)C(=O)SCCN(C)C.CCCCCC/C=C\COC(=O)CCCN(CCCC(=O)OC(CCCCCCCC)CCCCCCCC)C(=O)SCCN(C)C
• InChI: InChI=1S/C43H82N2O5S.C39H74N2O5S.C35H66N2O5S/c1-6-11-14-17-19-22-28-38-49-41(46)33-26-23-27-36-45(43(48)51-39-30-35-44(9-4)10-5)37-29-34-42(47)50-40(31-24-20-16-13-8-3)32-25-21-18-15-12-7-2;1-6-9-12-15-18-21-24-34-45-37(42)29-25-31-41(39(44)47-35-33-40(4)5)32-26-30-38(43)46-36(27-22-19-16-13-10-7-2)28-23-20-17-14-11-8-3;1-6-9-12-15-16-17-20-30-41-33(38)25-21-27-37(35(40)43-31-29-36(4)5)28-22-26-34(39)42-32(23-18-13-10-7-2)24-19-14-11-8-3/h22,28,40H,6-21,23-27,29-39H2,1-5H3;21,24,36H,6-20,22-23,25-35H2,1-5H3;17,20,32H,6-16,18-19,21-31H2,1-5H3/b28-22-;24-21-;20-17-
• InChIKey: RRPOPAUFCUBJJL-VDVBFLBCSA-N
• XLogP: 32.24
• TPSA: 228.45 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 99
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2049.29
LogP ≤ 5	32.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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] 6-[3-(diethylamino)propylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-heptadecan-9-yloxy-4-oxobutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]butanoate?

The IUPAC name of [(Z)-non-2-enyl] 6-[3-(diethylamino)propylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-heptadecan-9-yloxy-4-oxobutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]butanoate (CID 163941779) is [(Z)-non-2-enyl] 6-[3-(diethylamino)propylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-heptadecan-9-yloxy-4-oxobutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]butanoate.

What is the SMILES notation for [(Z)-non-2-enyl] 6-[3-(diethylamino)propylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-heptadecan-9-yloxy-4-oxobutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]butanoate?

The canonical SMILES for [(Z)-non-2-enyl] 6-[3-(diethylamino)propylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-heptadecan-9-yloxy-4-oxobutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]butanoate is CCCCCC/C=C\COC(=O)CCCCCN(CCCC(=O)OC(CCCCCCC)CCCCCCCC)C(=O)SCCCN(CC)CC.CCCCCC/C=C\COC(=O)CCCN(CCCC(=O)OC(CCCCCC)CCCCCC)C(=O)SCCN(C)C.CCCCCC/C=C\COC(=O)CCCN(CCCC(=O)OC(CCCCCCCC)CCCCCCCC)C(=O)SCCN(C)C.

What is the InChIKey of [(Z)-non-2-enyl] 6-[3-(diethylamino)propylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-heptadecan-9-yloxy-4-oxobutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]butanoate?

The InChIKey is RRPOPAUFCUBJJL-VDVBFLBCSA-N. The full InChI is InChI=1S/C43H82N2O5S.C39H74N2O5S.C35H66N2O5S/c1-6-11-14-17-19-22-28-38-49-41(46)33-26-23-27-36-45(43(48)51-39-30-35-44(9-4)10-5)37-29-34-42(47)50-40(31-24-20-16-13-8-3)32-25-21-18-15-12-7-2;1-6-9-12-15-18-21-24-34-45-37(42)29-25-31-41(39(44)47-35-33-40(4)5)32-26-30-38(43)46-36(27-22-19-16-13-10-7-2)28-23-20-17-14-11-8-3;1-6-9-12-15-16-17-20-30-41-33(38)25-21-27-37(35(40)43-31-29-36(4)5)28-22-26-34(39)42-32(23-18-13-10-7-2)24-19-14-11-8-3/h22,28,40H,6-21,23-27,29-39H2,1-5H3;21,24,36H,6-20,22-23,25-35H2,1-5H3;17,20,32H,6-16,18-19,21-31H2,1-5H3/b28-22-;24-21-;20-17-.

What are the key properties of [(Z)-non-2-enyl] 6-[3-(diethylamino)propylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-heptadecan-9-yloxy-4-oxobutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]butanoate?

[(Z)-non-2-enyl] 6-[3-(diethylamino)propylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-heptadecan-9-yloxy-4-oxobutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]butanoate has a molecular weight of 2049.29 g/mol, XLogP of 32.24, 99 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-non-2-enyl] 6-[3-(diethylamino)propylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-heptadecan-9-yloxy-4-oxobutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]butanoate is sourced from PubChem (CID 163941779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).