3-hexyldecyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[(8Z,11Z)-octadeca-8,11-dienyl]amino]octanoate

C48H92N2O3S — CID 118330012

About 3-hexyldecyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[(8Z,11Z)-octadeca-8,11-dienyl]amino]octanoate

3-hexyldecyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[(8Z,11Z)-octadeca-8,11-dienyl]amino]octanoate (PubChem CID 118330012) has the molecular formula C48H92N2O3S and a molecular weight of 777.34 g/mol. Its IUPAC name is 3-hexyldecyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[(8Z,11Z)-octadeca-8,11-dienyl]amino]octanoate.

Molecular Properties

• Compound Name: 3-hexyldecyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[(8Z,11Z)-octadeca-8,11-dienyl]amino]octanoate
• PubChem CID: 118330012
• Molecular Formula: C48H92N2O3S
• Molecular Weight: 777.34 g/mol
• Exact Mass: 776.68
• IUPAC Name: 3-hexyldecyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[(8Z,11Z)-octadeca-8,11-dienyl]amino]octanoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCN(CCCCCCCC(=O)OCCC(CCCCCC)CCCCCCC)C(=O)SCC(C)N(C)C
• InChI: InChI=1S/C48H92N2O3S/c1-7-10-13-16-17-18-19-20-21-22-23-24-25-26-30-35-41-50(48(52)54-44-45(4)49(5)6)42-36-31-27-29-34-39-47(51)53-43-40-46(37-32-15-12-9-3)38-33-28-14-11-8-2/h18-19,21-22,45-46H,7-17,20,23-44H2,1-6H3/b19-18-,22-21-
• InChIKey: QYYQJLPRONXGOK-VYEFPUSRSA-N
• XLogP: 15.13
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.34
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 3-hexyldecyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[(8Z,11Z)-octadeca-8,11-dienyl]amino]octanoate?

The IUPAC name of 3-hexyldecyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[(8Z,11Z)-octadeca-8,11-dienyl]amino]octanoate (CID 118330012) is 3-hexyldecyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[(8Z,11Z)-octadeca-8,11-dienyl]amino]octanoate.

What is the SMILES notation for 3-hexyldecyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[(8Z,11Z)-octadeca-8,11-dienyl]amino]octanoate?

The canonical SMILES for 3-hexyldecyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[(8Z,11Z)-octadeca-8,11-dienyl]amino]octanoate is CCCCCC/C=C\C/C=C\CCCCCCCN(CCCCCCCC(=O)OCCC(CCCCCC)CCCCCCC)C(=O)SCC(C)N(C)C.

What is the InChIKey of 3-hexyldecyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[(8Z,11Z)-octadeca-8,11-dienyl]amino]octanoate?

The InChIKey is QYYQJLPRONXGOK-VYEFPUSRSA-N. The full InChI is InChI=1S/C48H92N2O3S/c1-7-10-13-16-17-18-19-20-21-22-23-24-25-26-30-35-41-50(48(52)54-44-45(4)49(5)6)42-36-31-27-29-34-39-47(51)53-43-40-46(37-32-15-12-9-3)38-33-28-14-11-8-2/h18-19,21-22,45-46H,7-17,20,23-44H2,1-6H3/b19-18-,22-21-.

What are the key properties of 3-hexyldecyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[(8Z,11Z)-octadeca-8,11-dienyl]amino]octanoate?

3-hexyldecyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[(8Z,11Z)-octadeca-8,11-dienyl]amino]octanoate has a molecular weight of 777.34 g/mol, XLogP of 15.13, 40 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hexyldecyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[(8Z,11Z)-octadeca-8,11-dienyl]amino]octanoate is sourced from PubChem (CID 118330012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).