2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenyl]sulfanylbutanoylamino]ethyl 2-hydroxybenzoate

C35H49NO4S — CID 53339335

About 2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenyl]sulfanylbutanoylamino]ethyl 2-hydroxybenzoate

2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenyl]sulfanylbutanoylamino]ethyl 2-hydroxybenzoate (PubChem CID 53339335) has the molecular formula C35H49NO4S and a molecular weight of 579.85 g/mol. Its IUPAC name is 2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenyl]sulfanylbutanoylamino]ethyl 2-hydroxybenzoate.

Molecular Properties

• Compound Name: 2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenyl]sulfanylbutanoylamino]ethyl 2-hydroxybenzoate
• PubChem CID: 53339335
• Molecular Formula: C35H49NO4S
• Molecular Weight: 579.85 g/mol
• Exact Mass: 579.34
• IUPAC Name: 2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenyl]sulfanylbutanoylamino]ethyl 2-hydroxybenzoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCSC(CC)C(=O)NCCOC(=O)c1ccccc1O
• InChI: InChI=1S/C35H49NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-30-41-33(4-2)34(38)36-28-29-40-35(39)31-26-23-24-27-32(31)37/h5-6,8-9,11-12,14-15,17-18,20-21,23-24,26-27,33,37H,3-4,7,10,13,16,19,22,25,28-30H2,1-2H3,(H,36,38)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
• InChIKey: AIHRPMMEWWLDEI-YNUSHXQLSA-N
• XLogP: 8.65
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.85
LogP ≤ 5	8.65
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-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenyl]sulfanylbutanoylamino]ethyl 2-hydroxybenzoate?

The IUPAC name of 2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenyl]sulfanylbutanoylamino]ethyl 2-hydroxybenzoate (CID 53339335) is 2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenyl]sulfanylbutanoylamino]ethyl 2-hydroxybenzoate.

What is the SMILES notation for 2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenyl]sulfanylbutanoylamino]ethyl 2-hydroxybenzoate?

The canonical SMILES for 2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenyl]sulfanylbutanoylamino]ethyl 2-hydroxybenzoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCSC(CC)C(=O)NCCOC(=O)c1ccccc1O.

What is the InChIKey of 2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenyl]sulfanylbutanoylamino]ethyl 2-hydroxybenzoate?

The InChIKey is AIHRPMMEWWLDEI-YNUSHXQLSA-N. The full InChI is InChI=1S/C35H49NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-30-41-33(4-2)34(38)36-28-29-40-35(39)31-26-23-24-27-32(31)37/h5-6,8-9,11-12,14-15,17-18,20-21,23-24,26-27,33,37H,3-4,7,10,13,16,19,22,25,28-30H2,1-2H3,(H,36,38)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-.

What are the key properties of 2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenyl]sulfanylbutanoylamino]ethyl 2-hydroxybenzoate?

2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenyl]sulfanylbutanoylamino]ethyl 2-hydroxybenzoate has a molecular weight of 579.85 g/mol, XLogP of 8.65, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenyl]sulfanylbutanoylamino]ethyl 2-hydroxybenzoate is sourced from PubChem (CID 53339335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).