2-[(2-docosa-4,7,10,13,16,19-hexaenylsulfanyl-2-ethylbutanoyl)amino]ethyl 2-hydroxybenzoate

C37H53NO4S — CID 71257241

About 2-[(2-docosa-4,7,10,13,16,19-hexaenylsulfanyl-2-ethylbutanoyl)amino]ethyl 2-hydroxybenzoate

2-[(2-docosa-4,7,10,13,16,19-hexaenylsulfanyl-2-ethylbutanoyl)amino]ethyl 2-hydroxybenzoate (PubChem CID 71257241) has the molecular formula C37H53NO4S and a molecular weight of 607.90 g/mol. Its IUPAC name is 2-[(2-docosa-4,7,10,13,16,19-hexaenylsulfanyl-2-ethylbutanoyl)amino]ethyl 2-hydroxybenzoate.

Molecular Properties

• Compound Name: 2-[(2-docosa-4,7,10,13,16,19-hexaenylsulfanyl-2-ethylbutanoyl)amino]ethyl 2-hydroxybenzoate
• PubChem CID: 71257241
• Molecular Formula: C37H53NO4S
• Molecular Weight: 607.90 g/mol
• Exact Mass: 607.37
• IUPAC Name: 2-[(2-docosa-4,7,10,13,16,19-hexaenylsulfanyl-2-ethylbutanoyl)amino]ethyl 2-hydroxybenzoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCCSC(CC)(CC)C(=O)NCCOC(=O)c1ccccc1O
• InChI: InChI=1S/C37H53NO4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-32-43-37(5-2,6-3)36(41)38-30-31-42-35(40)33-28-25-26-29-34(33)39/h7-8,10-11,13-14,16-17,19-20,22-23,25-26,28-29,39H,4-6,9,12,15,18,21,24,27,30-32H2,1-3H3,(H,38,41)
• InChIKey: FGHFUSACCDUKEZ-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.90
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-docosa-4,7,10,13,16,19-hexaenylsulfanyl-2-ethylbutanoyl)amino]ethyl 2-hydroxybenzoate?

The IUPAC name of 2-[(2-docosa-4,7,10,13,16,19-hexaenylsulfanyl-2-ethylbutanoyl)amino]ethyl 2-hydroxybenzoate (CID 71257241) is 2-[(2-docosa-4,7,10,13,16,19-hexaenylsulfanyl-2-ethylbutanoyl)amino]ethyl 2-hydroxybenzoate.

What is the SMILES notation for 2-[(2-docosa-4,7,10,13,16,19-hexaenylsulfanyl-2-ethylbutanoyl)amino]ethyl 2-hydroxybenzoate?

The canonical SMILES for 2-[(2-docosa-4,7,10,13,16,19-hexaenylsulfanyl-2-ethylbutanoyl)amino]ethyl 2-hydroxybenzoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCCSC(CC)(CC)C(=O)NCCOC(=O)c1ccccc1O.

What is the InChIKey of 2-[(2-docosa-4,7,10,13,16,19-hexaenylsulfanyl-2-ethylbutanoyl)amino]ethyl 2-hydroxybenzoate?

The InChIKey is FGHFUSACCDUKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53NO4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-32-43-37(5-2,6-3)36(41)38-30-31-42-35(40)33-28-25-26-29-34(33)39/h7-8,10-11,13-14,16-17,19-20,22-23,25-26,28-29,39H,4-6,9,12,15,18,21,24,27,30-32H2,1-3H3,(H,38,41).

What are the key properties of 2-[(2-docosa-4,7,10,13,16,19-hexaenylsulfanyl-2-ethylbutanoyl)amino]ethyl 2-hydroxybenzoate?

2-[(2-docosa-4,7,10,13,16,19-hexaenylsulfanyl-2-ethylbutanoyl)amino]ethyl 2-hydroxybenzoate has a molecular weight of 607.90 g/mol, XLogP of 9.44, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-docosa-4,7,10,13,16,19-hexaenylsulfanyl-2-ethylbutanoyl)amino]ethyl 2-hydroxybenzoate is sourced from PubChem (CID 71257241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).