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

C15H21N3O3S — CID 122211529

IUPAC3-[2-imino-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid
SMILES[H]/N=c1\n(CCCS(=O)(=O)O)ccn1-c1c(C)cc(C)cc1C
InChIInChI=1S/C15H21N3O3S/c1-11-9-12(2)14(13(3)10-11)18-7-6-17(15(18)16)5-4-8-22(19,20)21/h6-7,9-10,16H,4-5,8H2,1-3H3,(H,19,20,21)/b16-15+
InChIKeyQQLQREGWODIMNI-FOCLMDBBSA-N
MW323.42 g/mol
LogP1.96
Rot. Bonds5

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

3-[2-imino-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid (PubChem CID 122211529) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 3-[2-imino-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-imino-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid
PubChem CID122211529
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name3-[2-imino-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid
SMILES[H]/N=c1\n(CCCS(=O)(=O)O)ccn1-c1c(C)cc(C)cc1C
InChIInChI=1S/C15H21N3O3S/c1-11-9-12(2)14(13(3)10-11)18-7-6-17(15(18)16)5-4-8-22(19,20)21/h6-7,9-10,16H,4-5,8H2,1-3H3,(H,19,20,21)/b16-15+
InChIKeyQQLQREGWODIMNI-FOCLMDBBSA-N
XLogP1.96
TPSA88.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,4,6-Trimethylphenyl)-3-(3-sulfo-propyl)-imidazole
CID 87306797
potassium 3-[(2Z)-2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate
CID 122211526
1-[4-(Aminomethyl)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;ethanesulfonic acid
CID 308876
6,6-Dimethyl-1-(4-methylphenyl)-1,3,5-triazine-2,4-diamine;ethanesulfonic acid
CID 309794
1,3-Bis(2,4,6-trimethylphenyl)imidazol-2-imine
CID 11012620
N-(2,6-dimethylphenyl)-2-(3-heptyl-2H-imidazol-1-yl)ethanesulfonamide
CID 20188319
N-(2,6-dimethylphenyl)-3-(3-heptyl-2H-imidazol-1-yl)propane-1-sulfonamide
CID 20188346
4-[3-(2,4,6-Trimethylphenyl)imidazolidin-1-yl]butane-1-sulfonic acid
CID 117675061
4-[2-Methyl-3-(2,4,6-trimethylphenyl)imidazolidin-1-yl]butane-1-sulfonic acid
CID 117675075
4-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]butane-1-sulfonic acid
CID 117675081
4-[2-methyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]butane-1-sulfonic acid
CID 117675083
Potassium 3-[2-(phenyliminohydrazinylidene)-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonate
CID 122580826

Frequently Asked Questions

What is the IUPAC name of 3-[2-imino-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-imino-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid (CID 122211529) is 3-[2-imino-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-imino-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-imino-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid is [H]/N=c1\n(CCCS(=O)(=O)O)ccn1-c1c(C)cc(C)cc1C.
What is the InChIKey of 3-[2-imino-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid?
The InChIKey is QQLQREGWODIMNI-FOCLMDBBSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-11-9-12(2)14(13(3)10-11)18-7-6-17(15(18)16)5-4-8-22(19,20)21/h6-7,9-10,16H,4-5,8H2,1-3H3,(H,19,20,21)/b16-15+.
What are the key properties of 3-[2-imino-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid?
3-[2-imino-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid has a molecular weight of 323.42 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-imino-3-(2,4,6-trimethylphenyl)imidazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 122211529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).