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

C22H26KN5O4S — CID 122219278

IUPACpotassium 3-[(2Z)-2-[(4-methoxyphenyl)iminohydrazinylidene]-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate
SMILESCOc1ccc(/N=N\N=c2\n(CCCS(=O)(=O)[O-])ccn2-c2c(C)cc(C)cc2C)cc1.[K+]
InChIInChI=1S/C22H27N5O4S.K/c1-16-14-17(2)21(18(3)15-16)27-12-11-26(10-5-13-32(28,29)30)22(27)24-25-23-19-6-8-20(31-4)9-7-19;/h6-9,11-12,14-15H,5,10,13H2,1-4H3,(H,28,29,30);/q;+1/p-1/b24-22-,25-23-;
InChIKeyOFTMVXRHCQPTEI-PBAYCENZSA-M
MW495.65 g/mol
LogP0.75
Rot. Bonds8

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

potassium 3-[(2Z)-2-[(4-methoxyphenyl)iminohydrazinylidene]-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate (PubChem CID 122219278) has the molecular formula C22H26KN5O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is potassium 3-[(2Z)-2-[(4-methoxyphenyl)iminohydrazinylidene]-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-[(2Z)-2-[(4-methoxyphenyl)iminohydrazinylidene]-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate
PubChem CID122219278
Molecular FormulaC22H26KN5O4S
Molecular Weight495.65 g/mol
Exact Mass495.13
IUPAC Namepotassium 3-[(2Z)-2-[(4-methoxyphenyl)iminohydrazinylidene]-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate
SMILESCOc1ccc(/N=N\N=c2\n(CCCS(=O)(=O)[O-])ccn2-c2c(C)cc(C)cc2C)cc1.[K+]
InChIInChI=1S/C22H27N5O4S.K/c1-16-14-17(2)21(18(3)15-16)27-12-11-26(10-5-13-32(28,29)30)22(27)24-25-23-19-6-8-20(31-4)9-7-19;/h6-9,11-12,14-15H,5,10,13H2,1-4H3,(H,28,29,30);/q;+1/p-1/b24-22-,25-23-;
InChIKeyOFTMVXRHCQPTEI-PBAYCENZSA-M
XLogP0.75
TPSA113.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 50.75
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze potassium 3-[(2Z)-2-[(4-methoxyphenyl)iminohydrazinylidene]-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of potassium 3-[(2Z)-2-[(4-methoxyphenyl)iminohydrazinylidene]-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate?
The IUPAC name of potassium 3-[(2Z)-2-[(4-methoxyphenyl)iminohydrazinylidene]-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate (CID 122219278) is potassium 3-[(2Z)-2-[(4-methoxyphenyl)iminohydrazinylidene]-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate.
What is the SMILES notation for potassium 3-[(2Z)-2-[(4-methoxyphenyl)iminohydrazinylidene]-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate?
The canonical SMILES for potassium 3-[(2Z)-2-[(4-methoxyphenyl)iminohydrazinylidene]-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate is COc1ccc(/N=N\N=c2\n(CCCS(=O)(=O)[O-])ccn2-c2c(C)cc(C)cc2C)cc1.[K+].
What is the InChIKey of potassium 3-[(2Z)-2-[(4-methoxyphenyl)iminohydrazinylidene]-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate?
The InChIKey is OFTMVXRHCQPTEI-PBAYCENZSA-M. The full InChI is InChI=1S/C22H27N5O4S.K/c1-16-14-17(2)21(18(3)15-16)27-12-11-26(10-5-13-32(28,29)30)22(27)24-25-23-19-6-8-20(31-4)9-7-19;/h6-9,11-12,14-15H,5,10,13H2,1-4H3,(H,28,29,30);/q;+1/p-1/b24-22-,25-23-;.
What are the key properties of potassium 3-[(2Z)-2-[(4-methoxyphenyl)iminohydrazinylidene]-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate?
potassium 3-[(2Z)-2-[(4-methoxyphenyl)iminohydrazinylidene]-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate has a molecular weight of 495.65 g/mol, XLogP of 0.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[(2Z)-2-[(4-methoxyphenyl)iminohydrazinylidene]-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 122219278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).