1-decyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid

C21H36N2O3S — CID 174906160

IUPAC1-decyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid
SMILESCCCCCCCCCCN1C=CN(C)C1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H28N2.C7H8O3S/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;1-6-2-4-7(5-3-6)11(8,9)10/h12-13H,3-11,14H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyAFNBRRUUJFOYRU-UHFFFAOYSA-N
MW396.60 g/mol
LogP5.04
Rot. Bonds10

About 1-decyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid

1-decyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid (PubChem CID 174906160) has the molecular formula C21H36N2O3S and a molecular weight of 396.60 g/mol. Its IUPAC name is 1-decyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-decyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid
PubChem CID174906160
Molecular FormulaC21H36N2O3S
Molecular Weight396.60 g/mol
Exact Mass396.24
IUPAC Name1-decyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid
SMILESCCCCCCCCCCN1C=CN(C)C1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H28N2.C7H8O3S/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;1-6-2-4-7(5-3-6)11(8,9)10/h12-13H,3-11,14H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyAFNBRRUUJFOYRU-UHFFFAOYSA-N
XLogP5.04
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-decyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-butyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid
CID 173078348
1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid
CID 174775382
1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid)
CID 175946209
1-dodecyl-3-methyl-2H-imidazole;sulfo hydrogen sulfate
CID 174593258
benzoic acid;1-methyl-3-nonyl-2H-imidazole
CID 175229008
1-methyl-3-tridecyl-2H-imidazole;hydrochloride
CID 175556841
1-hexyl-3-methyl-2H-imidazole;nitric acid
CID 170919718
4-ethenylbenzenesulfonic acid;1-methyl-3-propyl-2H-imidazole
CID 175397948
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
4-ethenylbenzenesulfonic acid;1-ethenyl-3-hexadecyl-2H-imidazole
CID 175397953
4-methylbenzenesulfonic acid;octadecanamide
CID 174323507
1-methyl-3-octyl-2H-imidazole;pyridine-2-carboxylic acid
CID 157351994

Frequently Asked Questions

What is the IUPAC name of 1-decyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid?
The IUPAC name of 1-decyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid (CID 174906160) is 1-decyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-decyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-decyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid is CCCCCCCCCCN1C=CN(C)C1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1-decyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid?
The InChIKey is AFNBRRUUJFOYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2.C7H8O3S/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;1-6-2-4-7(5-3-6)11(8,9)10/h12-13H,3-11,14H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 1-decyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid?
1-decyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid has a molecular weight of 396.60 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid is sourced from PubChem (CID 174906160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).