4-[[2-(butylamino)-5-cyano-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid

C25H28N6O5S2 — CID 89226465

About 4-[[2-(butylamino)-5-cyano-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid

4-[[2-(butylamino)-5-cyano-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 89226465) has the molecular formula C25H28N6O5S2 and a molecular weight of 556.67 g/mol. Its IUPAC name is 4-[[2-(butylamino)-5-cyano-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[[2-(butylamino)-5-cyano-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid
• PubChem CID: 89226465
• Molecular Formula: C25H28N6O5S2
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.16
• IUPAC Name: 4-[[2-(butylamino)-5-cyano-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid
• SMILES: C=CS(=O)(=O)CCNc1nc(NCCCC)c(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)c(C)c1C#N
• InChI: InChI=1S/C25H28N6O5S2/c1-4-6-13-27-25-23(17(3)20(16-26)24(29-25)28-14-15-37(32,33)5-2)31-30-21-11-12-22(38(34,35)36)19-10-8-7-9-18(19)21/h5,7-12H,2,4,6,13-15H2,1,3H3,(H2,27,28,29)(H,34,35,36)/b31-30+
• InChIKey: YCJHZCXOEPWWRM-NVQSTNCTSA-N
• XLogP: 5.26
• TPSA: 173.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(butylamino)-5-cyano-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid?

The IUPAC name of 4-[[2-(butylamino)-5-cyano-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid (CID 89226465) is 4-[[2-(butylamino)-5-cyano-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid.

What is the SMILES notation for 4-[[2-(butylamino)-5-cyano-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid?

The canonical SMILES for 4-[[2-(butylamino)-5-cyano-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid is C=CS(=O)(=O)CCNc1nc(NCCCC)c(/N=N/c2ccc(S(=O)(=O)O)c3ccccc23)c(C)c1C#N.

What is the InChIKey of 4-[[2-(butylamino)-5-cyano-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid?

The InChIKey is YCJHZCXOEPWWRM-NVQSTNCTSA-N. The full InChI is InChI=1S/C25H28N6O5S2/c1-4-6-13-27-25-23(17(3)20(16-26)24(29-25)28-14-15-37(32,33)5-2)31-30-21-11-12-22(38(34,35)36)19-10-8-7-9-18(19)21/h5,7-12H,2,4,6,13-15H2,1,3H3,(H2,27,28,29)(H,34,35,36)/b31-30+.

What are the key properties of 4-[[2-(butylamino)-5-cyano-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid?

4-[[2-(butylamino)-5-cyano-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 556.67 g/mol, XLogP of 5.26, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(butylamino)-5-cyano-6-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 89226465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).