potassium 3-[(2Z)-2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate

C21H24KN5O3S — CID 122211526

IUPACpotassium 3-[(2Z)-2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate
SMILESCc1cc(C)c(-n2ccn(CCCS(=O)(=O)[O-])/c2=N/N=N\c2ccccc2)c(C)c1.[K+]
InChIInChI=1S/C21H25N5O3S.K/c1-16-14-17(2)20(18(3)15-16)26-12-11-25(10-7-13-30(27,28)29)21(26)23-24-22-19-8-5-4-6-9-19;/h4-6,8-9,11-12,14-15H,7,10,13H2,1-3H3,(H,27,28,29);/q;+1/p-1/b23-21-,24-22-;
InChIKeyPRKKYCCVKCVKFA-ZVDJXTMWSA-M
MW465.62 g/mol
LogP0.74
Rot. Bonds7

About potassium 3-[(2Z)-2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate

potassium 3-[(2Z)-2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate (PubChem CID 122211526) has the molecular formula C21H24KN5O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is potassium 3-[(2Z)-2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-[(2Z)-2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate
PubChem CID122211526
Molecular FormulaC21H24KN5O3S
Molecular Weight465.62 g/mol
Exact Mass465.12
IUPAC Namepotassium 3-[(2Z)-2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate
SMILESCc1cc(C)c(-n2ccn(CCCS(=O)(=O)[O-])/c2=N/N=N\c2ccccc2)c(C)c1.[K+]
InChIInChI=1S/C21H25N5O3S.K/c1-16-14-17(2)20(18(3)15-16)26-12-11-25(10-7-13-30(27,28)29)21(26)23-24-22-19-8-5-4-6-9-19;/h4-6,8-9,11-12,14-15H,7,10,13H2,1-3H3,(H,27,28,29);/q;+1/p-1/b23-21-,24-22-;
InChIKeyPRKKYCCVKCVKFA-ZVDJXTMWSA-M
XLogP0.74
TPSA104.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 50.74
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 3-[(2Z)-2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate?
The IUPAC name of potassium 3-[(2Z)-2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate (CID 122211526) is potassium 3-[(2Z)-2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate.
What is the SMILES notation for potassium 3-[(2Z)-2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate?
The canonical SMILES for potassium 3-[(2Z)-2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate is Cc1cc(C)c(-n2ccn(CCCS(=O)(=O)[O-])/c2=N/N=N\c2ccccc2)c(C)c1.[K+].
What is the InChIKey of potassium 3-[(2Z)-2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate?
The InChIKey is PRKKYCCVKCVKFA-ZVDJXTMWSA-M. The full InChI is InChI=1S/C21H25N5O3S.K/c1-16-14-17(2)20(18(3)15-16)26-12-11-25(10-7-13-30(27,28)29)21(26)23-24-22-19-8-5-4-6-9-19;/h4-6,8-9,11-12,14-15H,7,10,13H2,1-3H3,(H,27,28,29);/q;+1/p-1/b23-21-,24-22-;.
What are the key properties of potassium 3-[(2Z)-2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate?
potassium 3-[(2Z)-2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate has a molecular weight of 465.62 g/mol, XLogP of 0.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[(2Z)-2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 122211526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).