3-[2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid

C21H25N5O3S — CID 122580827

IUPAC3-[2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid
SMILESCc1cc(C)c(-n2ccn(CCCS(=O)(=O)O)c2=N/N=N/c2ccccc2)c(C)c1
InChIInChI=1S/C21H25N5O3S/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)/b23-21?,24-22+
InChIKeyQWVKFNZBSQNVRN-MYMSFJRLSA-N
MW427.53 g/mol
LogP4.08
Rot. Bonds7

About 3-[2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid

3-[2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid (PubChem CID 122580827) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-[2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid
PubChem CID122580827
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name3-[2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid
SMILESCc1cc(C)c(-n2ccn(CCCS(=O)(=O)O)c2=N/N=N/c2ccccc2)c(C)c1
InChIInChI=1S/C21H25N5O3S/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)/b23-21?,24-22+
InChIKeyQWVKFNZBSQNVRN-MYMSFJRLSA-N
XLogP4.08
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid (CID 122580827) is 3-[2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid is Cc1cc(C)c(-n2ccn(CCCS(=O)(=O)O)c2=N/N=N/c2ccccc2)c(C)c1.
What is the InChIKey of 3-[2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid?
The InChIKey is QWVKFNZBSQNVRN-MYMSFJRLSA-N. The full InChI is InChI=1S/C21H25N5O3S/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)/b23-21?,24-22+.
What are the key properties of 3-[2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid?
3-[2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid has a molecular weight of 427.53 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 122580827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).