4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzamide

C37H57N5O3 — CID 140899728

About 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzamide

4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzamide (PubChem CID 140899728) has the molecular formula C37H57N5O3 and a molecular weight of 619.90 g/mol. Its IUPAC name is 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzamide.

Molecular Properties

• Compound Name: 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzamide
• PubChem CID: 140899728
• Molecular Formula: C37H57N5O3
• Molecular Weight: 619.90 g/mol
• Exact Mass: 619.45
• IUPAC Name: 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzamide
• SMILES: CCCCc1c(C#N)c(O)n(CCCC)c(=O)c1/N=N/c1ccc(C(=O)N(CC(CC)CCCC)CC(CC)CCCC)cc1
• InChI: InChI=1S/C37H57N5O3/c1-7-13-17-28(11-5)26-41(27-29(12-6)18-14-8-2)35(43)30-20-22-31(23-21-30)39-40-34-32(19-15-9-3)33(25-38)36(44)42(37(34)45)24-16-10-4/h20-23,28-29,44H,7-19,24,26-27H2,1-6H3/b40-39+
• InChIKey: DJMCPTCWRGLSAG-XQQUEIPISA-N
• XLogP: 9.86
• TPSA: 111.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.90
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzamide?

The IUPAC name of 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzamide (CID 140899728) is 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzamide.

What is the SMILES notation for 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzamide?

The canonical SMILES for 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzamide is CCCCc1c(C#N)c(O)n(CCCC)c(=O)c1/N=N/c1ccc(C(=O)N(CC(CC)CCCC)CC(CC)CCCC)cc1.

What is the InChIKey of 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzamide?

The InChIKey is DJMCPTCWRGLSAG-XQQUEIPISA-N. The full InChI is InChI=1S/C37H57N5O3/c1-7-13-17-28(11-5)26-41(27-29(12-6)18-14-8-2)35(43)30-20-22-31(23-21-30)39-40-34-32(19-15-9-3)33(25-38)36(44)42(37(34)45)24-16-10-4/h20-23,28-29,44H,7-19,24,26-27H2,1-6H3/b40-39+.

What are the key properties of 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzamide?

4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzamide has a molecular weight of 619.90 g/mol, XLogP of 9.86, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzamide is sourced from PubChem (CID 140899728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).