2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

C27H30N8O8S3 — CID 59847221

IUPAC2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
SMILESC=CS(=O)(=O)CCNc1nc(NCCCC)c(C#N)c(C)c1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O
InChIInChI=1S/C27H30N8O8S3/c1-4-6-13-29-26-22(17-28)18(3)25(27(31-26)30-14-15-44(36,37)5-2)35-34-23-12-9-20(16-24(23)46(41,42)43)33-32-19-7-10-21(11-8-19)45(38,39)40/h5,7-12,16H,2,4,6,13-15H2,1,3H3,(H2,29,30,31)(H,38,39,40)(H,41,42,43)/b33-32+,35-34+
InChIKeyQVNKJDWQJIMOFT-VPHDGDOJSA-N
MW690.79 g/mol
LogP5.77
Rot. Bonds15

About 2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid

2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (PubChem CID 59847221) has the molecular formula C27H30N8O8S3 and a molecular weight of 690.79 g/mol. Its IUPAC name is 2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
PubChem CID59847221
Molecular FormulaC27H30N8O8S3
Molecular Weight690.79 g/mol
Exact Mass690.13
IUPAC Name2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
SMILESC=CS(=O)(=O)CCNc1nc(NCCCC)c(C#N)c(C)c1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O
InChIInChI=1S/C27H30N8O8S3/c1-4-6-13-29-26-22(17-28)18(3)25(27(31-26)30-14-15-44(36,37)5-2)35-34-23-12-9-20(16-24(23)46(41,42)43)33-32-19-7-10-21(11-8-19)45(38,39)40/h5,7-12,16H,2,4,6,13-15H2,1,3H3,(H2,29,30,31)(H,38,39,40)(H,41,42,43)/b33-32+,35-34+
InChIKeyQVNKJDWQJIMOFT-VPHDGDOJSA-N
XLogP5.77
TPSA253.06 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.79
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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'}

Analyze 2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The IUPAC name of 2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid (CID 59847221) is 2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is C=CS(=O)(=O)CCNc1nc(NCCCC)c(C#N)c(C)c1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O.
What is the InChIKey of 2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
The InChIKey is QVNKJDWQJIMOFT-VPHDGDOJSA-N. The full InChI is InChI=1S/C27H30N8O8S3/c1-4-6-13-29-26-22(17-28)18(3)25(27(31-26)30-14-15-44(36,37)5-2)35-34-23-12-9-20(16-24(23)46(41,42)43)33-32-19-7-10-21(11-8-19)45(38,39)40/h5,7-12,16H,2,4,6,13-15H2,1,3H3,(H2,29,30,31)(H,38,39,40)(H,41,42,43)/b33-32+,35-34+.
What are the key properties of 2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid?
2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid has a molecular weight of 690.79 g/mol, XLogP of 5.77, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(butylamino)-5-cyano-2-(2-ethenylsulfonylethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 59847221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).