3-[[4-[[6-(benzylamino)-5-cyano-2-(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid

C30H30N8O4S — CID 165366415

About 3-[[4-[[6-(benzylamino)-5-cyano-2-(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid

3-[[4-[[6-(benzylamino)-5-cyano-2-(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid (PubChem CID 165366415) has the molecular formula C30H30N8O4S and a molecular weight of 598.69 g/mol. Its IUPAC name is 3-[[4-[[6-(benzylamino)-5-cyano-2-(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[[6-(benzylamino)-5-cyano-2-(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 165366415
• Molecular Formula: C30H30N8O4S
• Molecular Weight: 598.69 g/mol
• Exact Mass: 598.21
• IUPAC Name: 3-[[4-[[6-(benzylamino)-5-cyano-2-(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid
• SMILES: Cc1cc(/N=N/c2c(NCCO)nc(NCc3ccccc3)c(C#N)c2C)c(C)cc1/N=N/c1cccc(S(=O)(=O)O)c1
• InChI: InChI=1S/C30H30N8O4S/c1-19-15-27(20(2)14-26(19)36-35-23-10-7-11-24(16-23)43(40,41)42)37-38-28-21(3)25(17-31)29(34-30(28)32-12-13-39)33-18-22-8-5-4-6-9-22/h4-11,14-16,39H,12-13,18H2,1-3H3,(H2,32,33,34)(H,40,41,42)/b36-35+,38-37+
• InChIKey: PQFRVMNSGBXGJR-JKWOPUAESA-N
• XLogP: 6.97
• TPSA: 184.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.69
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 3-[[4-[[6-(benzylamino)-5-cyano-2-(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 3-[[4-[[6-(benzylamino)-5-cyano-2-(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid (CID 165366415) is 3-[[4-[[6-(benzylamino)-5-cyano-2-(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid.

What is the SMILES notation for 3-[[4-[[6-(benzylamino)-5-cyano-2-(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid?

The canonical SMILES for 3-[[4-[[6-(benzylamino)-5-cyano-2-(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid is Cc1cc(/N=N/c2c(NCCO)nc(NCc3ccccc3)c(C#N)c2C)c(C)cc1/N=N/c1cccc(S(=O)(=O)O)c1.

What is the InChIKey of 3-[[4-[[6-(benzylamino)-5-cyano-2-(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid?

The InChIKey is PQFRVMNSGBXGJR-JKWOPUAESA-N. The full InChI is InChI=1S/C30H30N8O4S/c1-19-15-27(20(2)14-26(19)36-35-23-10-7-11-24(16-23)43(40,41)42)37-38-28-21(3)25(17-31)29(34-30(28)32-12-13-39)33-18-22-8-5-4-6-9-22/h4-11,14-16,39H,12-13,18H2,1-3H3,(H2,32,33,34)(H,40,41,42)/b36-35+,38-37+.

What are the key properties of 3-[[4-[[6-(benzylamino)-5-cyano-2-(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid?

3-[[4-[[6-(benzylamino)-5-cyano-2-(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid has a molecular weight of 598.69 g/mol, XLogP of 6.97, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[6-(benzylamino)-5-cyano-2-(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 165366415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).