3-[3-hydroxy-N-propyl-4-(pyridin-2-yldiazenyl)anilino]propane-1-sulfonic acid

C17H22N4O4S — CID 137224441

IUPAC3-[3-hydroxy-N-propyl-4-(pyridin-2-yldiazenyl)anilino]propane-1-sulfonic acid
SMILESCCCN(CCCS(=O)(=O)O)c1ccc(/N=N/c2ccccn2)c(O)c1
InChIInChI=1S/C17H22N4O4S/c1-2-10-21(11-5-12-26(23,24)25)14-7-8-15(16(22)13-14)19-20-17-6-3-4-9-18-17/h3-4,6-9,13,22H,2,5,10-12H2,1H3,(H,23,24,25)/b20-19+
InChIKeyTUFWHJTVWQBQKZ-FMQUCBEESA-N
MW378.45 g/mol
LogP3.70
Rot. Bonds9

About 3-[3-hydroxy-N-propyl-4-(pyridin-2-yldiazenyl)anilino]propane-1-sulfonic acid

3-[3-hydroxy-N-propyl-4-(pyridin-2-yldiazenyl)anilino]propane-1-sulfonic acid (PubChem CID 137224441) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-[3-hydroxy-N-propyl-4-(pyridin-2-yldiazenyl)anilino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-hydroxy-N-propyl-4-(pyridin-2-yldiazenyl)anilino]propane-1-sulfonic acid
PubChem CID137224441
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name3-[3-hydroxy-N-propyl-4-(pyridin-2-yldiazenyl)anilino]propane-1-sulfonic acid
SMILESCCCN(CCCS(=O)(=O)O)c1ccc(/N=N/c2ccccn2)c(O)c1
InChIInChI=1S/C17H22N4O4S/c1-2-10-21(11-5-12-26(23,24)25)14-7-8-15(16(22)13-14)19-20-17-6-3-4-9-18-17/h3-4,6-9,13,22H,2,5,10-12H2,1H3,(H,23,24,25)/b20-19+
InChIKeyTUFWHJTVWQBQKZ-FMQUCBEESA-N
XLogP3.70
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-N-propyl-4-(pyridin-2-yldiazenyl)anilino]propane-1-sulfonic acid?
The IUPAC name of 3-[3-hydroxy-N-propyl-4-(pyridin-2-yldiazenyl)anilino]propane-1-sulfonic acid (CID 137224441) is 3-[3-hydroxy-N-propyl-4-(pyridin-2-yldiazenyl)anilino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[3-hydroxy-N-propyl-4-(pyridin-2-yldiazenyl)anilino]propane-1-sulfonic acid?
The canonical SMILES for 3-[3-hydroxy-N-propyl-4-(pyridin-2-yldiazenyl)anilino]propane-1-sulfonic acid is CCCN(CCCS(=O)(=O)O)c1ccc(/N=N/c2ccccn2)c(O)c1.
What is the InChIKey of 3-[3-hydroxy-N-propyl-4-(pyridin-2-yldiazenyl)anilino]propane-1-sulfonic acid?
The InChIKey is TUFWHJTVWQBQKZ-FMQUCBEESA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-2-10-21(11-5-12-26(23,24)25)14-7-8-15(16(22)13-14)19-20-17-6-3-4-9-18-17/h3-4,6-9,13,22H,2,5,10-12H2,1H3,(H,23,24,25)/b20-19+.
What are the key properties of 3-[3-hydroxy-N-propyl-4-(pyridin-2-yldiazenyl)anilino]propane-1-sulfonic acid?
3-[3-hydroxy-N-propyl-4-(pyridin-2-yldiazenyl)anilino]propane-1-sulfonic acid has a molecular weight of 378.45 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-N-propyl-4-(pyridin-2-yldiazenyl)anilino]propane-1-sulfonic acid is sourced from PubChem (CID 137224441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).