5-[[5-cyano-6-(2-ethenylsulfonylethylamino)-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-2-sulfonic acid

C25H28N6O6S2 — CID 59847230

IUPAC5-[[5-cyano-6-(2-ethenylsulfonylethylamino)-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-2-sulfonic acid
SMILESC=CS(=O)(=O)CCNc1nc(NCCCOC)c(/N=N/c2cccc3cc(S(=O)(=O)O)ccc23)c(C)c1C#N
InChIInChI=1S/C25H28N6O6S2/c1-4-38(32,33)14-12-28-24-21(16-26)17(2)23(25(29-24)27-11-6-13-37-3)31-30-22-8-5-7-18-15-19(39(34,35)36)9-10-20(18)22/h4-5,7-10,15H,1,6,11-14H2,2-3H3,(H2,27,28,29)(H,34,35,36)/b31-30+
InChIKeyTYURHBUBELIQMG-NVQSTNCTSA-N
MW572.67 g/mol
LogP4.50
Rot. Bonds13

About 5-[[5-cyano-6-(2-ethenylsulfonylethylamino)-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-2-sulfonic acid

5-[[5-cyano-6-(2-ethenylsulfonylethylamino)-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 59847230) has the molecular formula C25H28N6O6S2 and a molecular weight of 572.67 g/mol. Its IUPAC name is 5-[[5-cyano-6-(2-ethenylsulfonylethylamino)-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-[[5-cyano-6-(2-ethenylsulfonylethylamino)-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-2-sulfonic acid
PubChem CID59847230
Molecular FormulaC25H28N6O6S2
Molecular Weight572.67 g/mol
Exact Mass572.15
IUPAC Name5-[[5-cyano-6-(2-ethenylsulfonylethylamino)-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-2-sulfonic acid
SMILESC=CS(=O)(=O)CCNc1nc(NCCCOC)c(/N=N/c2cccc3cc(S(=O)(=O)O)ccc23)c(C)c1C#N
InChIInChI=1S/C25H28N6O6S2/c1-4-38(32,33)14-12-28-24-21(16-26)17(2)23(25(29-24)27-11-6-13-37-3)31-30-22-8-5-7-18-15-19(39(34,35)36)9-10-20(18)22/h4-5,7-10,15H,1,6,11-14H2,2-3H3,(H2,27,28,29)(H,34,35,36)/b31-30+
InChIKeyTYURHBUBELIQMG-NVQSTNCTSA-N
XLogP4.50
TPSA183.20 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 5-[[5-cyano-6-(2-ethenylsulfonylethylamino)-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 5-[[5-cyano-6-(2-ethenylsulfonylethylamino)-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-2-sulfonic acid (CID 59847230) is 5-[[5-cyano-6-(2-ethenylsulfonylethylamino)-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 5-[[5-cyano-6-(2-ethenylsulfonylethylamino)-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 5-[[5-cyano-6-(2-ethenylsulfonylethylamino)-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-2-sulfonic acid is C=CS(=O)(=O)CCNc1nc(NCCCOC)c(/N=N/c2cccc3cc(S(=O)(=O)O)ccc23)c(C)c1C#N.
What is the InChIKey of 5-[[5-cyano-6-(2-ethenylsulfonylethylamino)-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is TYURHBUBELIQMG-NVQSTNCTSA-N. The full InChI is InChI=1S/C25H28N6O6S2/c1-4-38(32,33)14-12-28-24-21(16-26)17(2)23(25(29-24)27-11-6-13-37-3)31-30-22-8-5-7-18-15-19(39(34,35)36)9-10-20(18)22/h4-5,7-10,15H,1,6,11-14H2,2-3H3,(H2,27,28,29)(H,34,35,36)/b31-30+.
What are the key properties of 5-[[5-cyano-6-(2-ethenylsulfonylethylamino)-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-2-sulfonic acid?
5-[[5-cyano-6-(2-ethenylsulfonylethylamino)-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 572.67 g/mol, XLogP of 4.50, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-cyano-6-(2-ethenylsulfonylethylamino)-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 59847230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).