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

C29H36N8O5S — CID 140626243

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

3-[[4-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid (PubChem CID 140626243) has the molecular formula C29H36N8O5S and a molecular weight of 608.73 g/mol. Its IUPAC name is 3-[[4-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 140626243
• Molecular Formula: C29H36N8O5S
• Molecular Weight: 608.73 g/mol
• Exact Mass: 608.25
• IUPAC Name: 3-[[4-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid
• SMILES: COCCCNc1nc(NCCCOC)c(/N=N/c2cc(C)c(/N=N/c3cccc(S(=O)(=O)O)c3)cc2C)c(C)c1C#N
• InChI: InChI=1S/C29H36N8O5S/c1-19-16-26(20(2)15-25(19)35-34-22-9-6-10-23(17-22)43(38,39)40)36-37-27-21(3)24(18-30)28(31-11-7-13-41-4)33-29(27)32-12-8-14-42-5/h6,9-10,15-17H,7-8,11-14H2,1-5H3,(H2,31,32,33)(H,38,39,40)/b35-34+,37-36+
• InChIKey: VMABFISZBDSNMX-XGMUGIETSA-N
• XLogP: 6.85
• TPSA: 183.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.73
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
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 3-[[4-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 3-[[4-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid (CID 140626243) is 3-[[4-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid.

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

The canonical SMILES for 3-[[4-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid is COCCCNc1nc(NCCCOC)c(/N=N/c2cc(C)c(/N=N/c3cccc(S(=O)(=O)O)c3)cc2C)c(C)c1C#N.

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

The InChIKey is VMABFISZBDSNMX-XGMUGIETSA-N. The full InChI is InChI=1S/C29H36N8O5S/c1-19-16-26(20(2)15-25(19)35-34-22-9-6-10-23(17-22)43(38,39)40)36-37-27-21(3)24(18-30)28(31-11-7-13-41-4)33-29(27)32-12-8-14-42-5/h6,9-10,15-17H,7-8,11-14H2,1-5H3,(H2,31,32,33)(H,38,39,40)/b35-34+,37-36+.

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

3-[[4-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid has a molecular weight of 608.73 g/mol, XLogP of 6.85, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 140626243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).