4-[[4-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid

C31H32N8O6S2 — CID 59847241

IUPAC4-[[4-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
SMILESC=CS(=O)(=O)CCNc1nc(NCCCOC)c(C#N)c(C)c1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)c2ccccc12
InChIInChI=1S/C31H32N8O6S2/c1-4-46(40,41)19-17-34-31-29(21(2)26(20-32)30(35-31)33-16-7-18-45-3)39-38-28-15-14-27(24-8-5-6-9-25(24)28)37-36-22-10-12-23(13-11-22)47(42,43)44/h4-6,8-15H,1,7,16-19H2,2-3H3,(H2,33,34,35)(H,42,43,44)/b37-36+,39-38+
InChIKeyADWJOTIWURKVDN-DVQJGIKISA-N
MW676.78 g/mol
LogP6.91
Rot. Bonds15

About 4-[[4-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid

4-[[4-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid (PubChem CID 59847241) has the molecular formula C31H32N8O6S2 and a molecular weight of 676.78 g/mol. Its IUPAC name is 4-[[4-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
PubChem CID59847241
Molecular FormulaC31H32N8O6S2
Molecular Weight676.78 g/mol
Exact Mass676.19
IUPAC Name4-[[4-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
SMILESC=CS(=O)(=O)CCNc1nc(NCCCOC)c(C#N)c(C)c1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)c2ccccc12
InChIInChI=1S/C31H32N8O6S2/c1-4-46(40,41)19-17-34-31-29(21(2)26(20-32)30(35-31)33-16-7-18-45-3)39-38-28-15-14-27(24-8-5-6-9-25(24)28)37-36-22-10-12-23(13-11-22)47(42,43)44/h4-6,8-15H,1,7,16-19H2,2-3H3,(H2,33,34,35)(H,42,43,44)/b37-36+,39-38+
InChIKeyADWJOTIWURKVDN-DVQJGIKISA-N
XLogP6.91
TPSA207.92 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.78
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[[4-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid (CID 59847241) is 4-[[4-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[4-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[[4-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid is C=CS(=O)(=O)CCNc1nc(NCCCOC)c(C#N)c(C)c1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)c2ccccc12.
What is the InChIKey of 4-[[4-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid?
The InChIKey is ADWJOTIWURKVDN-DVQJGIKISA-N. The full InChI is InChI=1S/C31H32N8O6S2/c1-4-46(40,41)19-17-34-31-29(21(2)26(20-32)30(35-31)33-16-7-18-45-3)39-38-28-15-14-27(24-8-5-6-9-25(24)28)37-36-22-10-12-23(13-11-22)47(42,43)44/h4-6,8-15H,1,7,16-19H2,2-3H3,(H2,33,34,35)(H,42,43,44)/b37-36+,39-38+.
What are the key properties of 4-[[4-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid?
4-[[4-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid has a molecular weight of 676.78 g/mol, XLogP of 6.91, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[5-cyano-2-(2-ethenylsulfonylethylamino)-6-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 59847241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).