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

C25H28N6O8S3 — CID 89226310

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

4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1,3-disulfonic acid (PubChem CID 89226310) has the molecular formula C25H28N6O8S3 and a molecular weight of 636.73 g/mol. Its IUPAC name is 4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1,3-disulfonic acid
• PubChem CID: 89226310
• Molecular Formula: C25H28N6O8S3
• Molecular Weight: 636.73 g/mol
• Exact Mass: 636.11
• IUPAC Name: 4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1,3-disulfonic acid
• SMILES: C=CS(=O)(=O)CCNc1nc(NCCCC)c(C#N)c(C)c1/N=N/c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccccc12
• InChI: InChI=1S/C25H28N6O8S3/c1-4-6-11-27-24-19(15-26)16(3)22(25(29-24)28-12-13-40(32,33)5-2)30-31-23-18-10-8-7-9-17(18)20(41(34,35)36)14-21(23)42(37,38)39/h5,7-10,14H,2,4,6,11-13H2,1,3H3,(H2,27,28,29)(H,34,35,36)(H,37,38,39)/b31-30+
• InChIKey: PZWLLBNQLPEART-NVQSTNCTSA-N
• XLogP: 4.51
• TPSA: 228.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.73
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1,3-disulfonic acid (CID 89226310) is 4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1,3-disulfonic acid.

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

The canonical SMILES for 4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1,3-disulfonic acid is C=CS(=O)(=O)CCNc1nc(NCCCC)c(C#N)c(C)c1/N=N/c1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccccc12.

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

The InChIKey is PZWLLBNQLPEART-NVQSTNCTSA-N. The full InChI is InChI=1S/C25H28N6O8S3/c1-4-6-11-27-24-19(15-26)16(3)22(25(29-24)28-12-13-40(32,33)5-2)30-31-23-18-10-8-7-9-17(18)20(41(34,35)36)14-21(23)42(37,38)39/h5,7-10,14H,2,4,6,11-13H2,1,3H3,(H2,27,28,29)(H,34,35,36)(H,37,38,39)/b31-30+.

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

4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1,3-disulfonic acid has a molecular weight of 636.73 g/mol, XLogP of 4.51, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 89226310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).