[(Z)-non-2-enyl] 4-[[2-(dimethylamino)ethylsulfanyl-hydroxymethyl]-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate

C35H68N2O5S — CID 167155749

About [(Z)-non-2-enyl] 4-[[2-(dimethylamino)ethylsulfanyl-hydroxymethyl]-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate

[(Z)-non-2-enyl] 4-[[2-(dimethylamino)ethylsulfanyl-hydroxymethyl]-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate (PubChem CID 167155749) has the molecular formula C35H68N2O5S and a molecular weight of 629.01 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 4-[[2-(dimethylamino)ethylsulfanyl-hydroxymethyl]-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate.

Molecular Properties

• Compound Name: [(Z)-non-2-enyl] 4-[[2-(dimethylamino)ethylsulfanyl-hydroxymethyl]-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate
• PubChem CID: 167155749
• Molecular Formula: C35H68N2O5S
• Molecular Weight: 629.01 g/mol
• Exact Mass: 628.48
• IUPAC Name: [(Z)-non-2-enyl] 4-[[2-(dimethylamino)ethylsulfanyl-hydroxymethyl]-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate
• SMILES: CCCCCC/C=C\COC(=O)CCCN(CC(=O)OC(CCCCCCC)CCCCCCC)C(O)SCCN(C)C
• InChI: InChI=1S/C35H68N2O5S/c1-6-9-12-15-16-19-22-29-41-33(38)26-23-27-37(35(40)43-30-28-36(4)5)31-34(39)42-32(24-20-17-13-10-7-2)25-21-18-14-11-8-3/h19,22,32,35,40H,6-18,20-21,23-31H2,1-5H3/b22-19-
• InChIKey: GXFYHBLBQOJNRP-QOCHGBHMSA-N
• XLogP: 8.34
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.01
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-non-2-enyl] 4-[[2-(dimethylamino)ethylsulfanyl-hydroxymethyl]-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate?

The IUPAC name of [(Z)-non-2-enyl] 4-[[2-(dimethylamino)ethylsulfanyl-hydroxymethyl]-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate (CID 167155749) is [(Z)-non-2-enyl] 4-[[2-(dimethylamino)ethylsulfanyl-hydroxymethyl]-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate.

What is the SMILES notation for [(Z)-non-2-enyl] 4-[[2-(dimethylamino)ethylsulfanyl-hydroxymethyl]-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate?

The canonical SMILES for [(Z)-non-2-enyl] 4-[[2-(dimethylamino)ethylsulfanyl-hydroxymethyl]-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate is CCCCCC/C=C\COC(=O)CCCN(CC(=O)OC(CCCCCCC)CCCCCCC)C(O)SCCN(C)C.

What is the InChIKey of [(Z)-non-2-enyl] 4-[[2-(dimethylamino)ethylsulfanyl-hydroxymethyl]-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate?

The InChIKey is GXFYHBLBQOJNRP-QOCHGBHMSA-N. The full InChI is InChI=1S/C35H68N2O5S/c1-6-9-12-15-16-19-22-29-41-33(38)26-23-27-37(35(40)43-30-28-36(4)5)31-34(39)42-32(24-20-17-13-10-7-2)25-21-18-14-11-8-3/h19,22,32,35,40H,6-18,20-21,23-31H2,1-5H3/b22-19-.

What are the key properties of [(Z)-non-2-enyl] 4-[[2-(dimethylamino)ethylsulfanyl-hydroxymethyl]-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate?

[(Z)-non-2-enyl] 4-[[2-(dimethylamino)ethylsulfanyl-hydroxymethyl]-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate has a molecular weight of 629.01 g/mol, XLogP of 8.34, 31 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-non-2-enyl] 4-[[2-(dimethylamino)ethylsulfanyl-hydroxymethyl]-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate is sourced from PubChem (CID 167155749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).