(19Z,22Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]tetratriaconta-19,22-dienamide

C56H107NO3 — CID 138251811

About (19Z,22Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]tetratriaconta-19,22-dienamide

(19Z,22Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]tetratriaconta-19,22-dienamide (PubChem CID 138251811) has the molecular formula C56H107NO3 and a molecular weight of 842.48 g/mol. Its IUPAC name is (19Z,22Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]tetratriaconta-19,22-dienamide.

Molecular Properties

• Compound Name: (19Z,22Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]tetratriaconta-19,22-dienamide
• PubChem CID: 138251811
• Molecular Formula: C56H107NO3
• Molecular Weight: 842.48 g/mol
• Exact Mass: 841.83
• IUPAC Name: (19Z,22Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]tetratriaconta-19,22-dienamide
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H107NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-56(60)57-54(53-58)55(59)51-49-47-45-43-41-39-37-35-20-18-16-14-12-10-8-6-4-2/h22-23,25-26,49,51,54-55,58-59H,3-21,24,27-48,50,52-53H2,1-2H3,(H,57,60)/b23-22-,26-25-,51-49+
• InChIKey: RGGHANUMSRUIIH-XGNHDXDVSA-N
• XLogP: 17.70
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 50
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.48
LogP ≤ 5	17.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 (19Z,22Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]tetratriaconta-19,22-dienamide?

The IUPAC name of (19Z,22Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]tetratriaconta-19,22-dienamide (CID 138251811) is (19Z,22Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]tetratriaconta-19,22-dienamide.

What is the SMILES notation for (19Z,22Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]tetratriaconta-19,22-dienamide?

The canonical SMILES for (19Z,22Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]tetratriaconta-19,22-dienamide is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCC.

What is the InChIKey of (19Z,22Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]tetratriaconta-19,22-dienamide?

The InChIKey is RGGHANUMSRUIIH-XGNHDXDVSA-N. The full InChI is InChI=1S/C56H107NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-56(60)57-54(53-58)55(59)51-49-47-45-43-41-39-37-35-20-18-16-14-12-10-8-6-4-2/h22-23,25-26,49,51,54-55,58-59H,3-21,24,27-48,50,52-53H2,1-2H3,(H,57,60)/b23-22-,26-25-,51-49+.

What are the key properties of (19Z,22Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]tetratriaconta-19,22-dienamide?

(19Z,22Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]tetratriaconta-19,22-dienamide has a molecular weight of 842.48 g/mol, XLogP of 17.70, 50 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (19Z,22Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]tetratriaconta-19,22-dienamide is sourced from PubChem (CID 138251811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).