[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate;pentadecan-8-yl 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;pentadecan-8-yl 4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate

C127H242N6O15S3 — CID 159320520

About [(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate;pentadecan-8-yl 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;pentadecan-8-yl 4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate

[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate;pentadecan-8-yl 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;pentadecan-8-yl 4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate (PubChem CID 159320520) has the molecular formula C127H242N6O15S3 and a molecular weight of 2189.56 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate;pentadecan-8-yl 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;pentadecan-8-yl 4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate.

Molecular Properties

• Compound Name: [(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate;pentadecan-8-yl 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;pentadecan-8-yl 4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
• PubChem CID: 159320520
• Molecular Formula: C127H242N6O15S3
• Molecular Weight: 2189.56 g/mol
• Exact Mass: 2187.75
• IUPAC Name: [(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate;pentadecan-8-yl 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;pentadecan-8-yl 4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
• SMILES: CCC/C=C/CCC(CC/C=C/CCC)OC(=O)CCCN(CCCC(=O)OC/C=C\CCCCCC)C(=O)SCCN(C)C.CCCCCCCC(CCCCCCC)OC(=O)CCCN(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCN(C)C.CCCCCCCC(CCCCCCC)OC(=O)CCCN(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCN(CC)CC
• InChI: InChI=1S/C46H90N2O5S.C44H86N2O5S.C37H66N2O5S/c1-7-13-17-21-25-32-42(33-26-22-18-14-8-2)52-44(49)36-29-39-48(46(51)54-41-31-38-47(11-5)12-6)40-30-37-45(50)53-43(34-27-23-19-15-9-3)35-28-24-20-16-10-4;1-7-11-15-19-23-30-40(31-24-20-16-12-8-2)50-42(47)34-27-37-46(44(49)52-39-29-36-45(5)6)38-28-35-43(48)51-41(32-25-21-17-13-9-3)33-26-22-18-14-10-4;1-6-9-12-15-16-19-22-32-43-35(40)27-23-29-39(37(42)45-33-31-38(4)5)30-24-28-36(41)44-34(25-20-17-13-10-7-2)26-21-18-14-11-8-3/h42-43H,7-41H2,1-6H3;40-41H,7-39H2,1-6H3;13-14,17-19,22,34H,6-12,15-16,20-21,23-33H2,1-5H3/b;;17-13+,18-14+,22-19-
• InChIKey: LDRWRKGQELPKIQ-HEUALVCKSA-N
• XLogP: 36.14
• TPSA: 228.45 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 107
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2189.56
LogP ≤ 5	36.14
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] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate;pentadecan-8-yl 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;pentadecan-8-yl 4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate?

The IUPAC name of [(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate;pentadecan-8-yl 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;pentadecan-8-yl 4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate (CID 159320520) is [(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate;pentadecan-8-yl 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;pentadecan-8-yl 4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate.

What is the SMILES notation for [(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate;pentadecan-8-yl 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;pentadecan-8-yl 4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate?

The canonical SMILES for [(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate;pentadecan-8-yl 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;pentadecan-8-yl 4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate is CCC/C=C/CCC(CC/C=C/CCC)OC(=O)CCCN(CCCC(=O)OC/C=C\CCCCCC)C(=O)SCCN(C)C.CCCCCCCC(CCCCCCC)OC(=O)CCCN(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCN(C)C.CCCCCCCC(CCCCCCC)OC(=O)CCCN(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCN(CC)CC.

What is the InChIKey of [(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate;pentadecan-8-yl 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;pentadecan-8-yl 4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate?

The InChIKey is LDRWRKGQELPKIQ-HEUALVCKSA-N. The full InChI is InChI=1S/C46H90N2O5S.C44H86N2O5S.C37H66N2O5S/c1-7-13-17-21-25-32-42(33-26-22-18-14-8-2)52-44(49)36-29-39-48(46(51)54-41-31-38-47(11-5)12-6)40-30-37-45(50)53-43(34-27-23-19-15-9-3)35-28-24-20-16-10-4;1-7-11-15-19-23-30-40(31-24-20-16-12-8-2)50-42(47)34-27-37-46(44(49)52-39-29-36-45(5)6)38-28-35-43(48)51-41(32-25-21-17-13-9-3)33-26-22-18-14-10-4;1-6-9-12-15-16-19-22-32-43-35(40)27-23-29-39(37(42)45-33-31-38(4)5)30-24-28-36(41)44-34(25-20-17-13-10-7-2)26-21-18-14-11-8-3/h42-43H,7-41H2,1-6H3;40-41H,7-39H2,1-6H3;13-14,17-19,22,34H,6-12,15-16,20-21,23-33H2,1-5H3/b;;17-13+,18-14+,22-19-.

What are the key properties of [(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate;pentadecan-8-yl 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;pentadecan-8-yl 4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate?

[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate;pentadecan-8-yl 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;pentadecan-8-yl 4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate has a molecular weight of 2189.56 g/mol, XLogP of 36.14, 107 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate;pentadecan-8-yl 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;pentadecan-8-yl 4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate is sourced from PubChem (CID 159320520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).