sodium 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonate

C17H20BrN4NaO4S — CID 135528952

IUPACsodium 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonate
SMILESCCCN(CCCS(=O)(=O)[O-])c1ccc(/N=N/c2ccc(Br)cn2)c(O)c1.[Na+]
InChIInChI=1S/C17H21BrN4O4S.Na/c1-2-8-22(9-3-10-27(24,25)26)14-5-6-15(16(23)11-14)20-21-17-7-4-13(18)12-19-17;/h4-7,11-12,23H,2-3,8-10H2,1H3,(H,24,25,26);/q;+1/p-1/b21-20+;
InChIKeyWFHAYIGGNKBOKG-ANVLNOONSA-M
MW479.33 g/mol
LogP1.12
Rot. Bonds9

About sodium 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonate

sodium 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonate (PubChem CID 135528952) has the molecular formula C17H20BrN4NaO4S and a molecular weight of 479.33 g/mol. Its IUPAC name is sodium 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonate
PubChem CID135528952
Molecular FormulaC17H20BrN4NaO4S
Molecular Weight479.33 g/mol
Exact Mass478.03
IUPAC Namesodium 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonate
SMILESCCCN(CCCS(=O)(=O)[O-])c1ccc(/N=N/c2ccc(Br)cn2)c(O)c1.[Na+]
InChIInChI=1S/C17H21BrN4O4S.Na/c1-2-8-22(9-3-10-27(24,25)26)14-5-6-15(16(23)11-14)20-21-17-7-4-13(18)12-19-17;/h4-7,11-12,23H,2-3,8-10H2,1H3,(H,24,25,26);/q;+1/p-1/b21-20+;
InChIKeyWFHAYIGGNKBOKG-ANVLNOONSA-M
XLogP1.12
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 sodium 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonate?
The IUPAC name of sodium 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonate (CID 135528952) is sodium 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonate.
What is the SMILES notation for sodium 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonate?
The canonical SMILES for sodium 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonate is CCCN(CCCS(=O)(=O)[O-])c1ccc(/N=N/c2ccc(Br)cn2)c(O)c1.[Na+].
What is the InChIKey of sodium 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonate?
The InChIKey is WFHAYIGGNKBOKG-ANVLNOONSA-M. The full InChI is InChI=1S/C17H21BrN4O4S.Na/c1-2-8-22(9-3-10-27(24,25)26)14-5-6-15(16(23)11-14)20-21-17-7-4-13(18)12-19-17;/h4-7,11-12,23H,2-3,8-10H2,1H3,(H,24,25,26);/q;+1/p-1/b21-20+;.
What are the key properties of sodium 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonate?
sodium 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonate has a molecular weight of 479.33 g/mol, XLogP of 1.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonate is sourced from PubChem (CID 135528952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).