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

C15H24N2O3S — CID 173078348

IUPAC1-butyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid
SMILESCCCCN1C=CN(C)C1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H16N2.C7H8O3S/c1-3-4-5-10-7-6-9(2)8-10;1-6-2-4-7(5-3-6)11(8,9)10/h6-7H,3-5,8H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyBZFMMSSKIZMGFN-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.70
Rot. Bonds4

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

1-butyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid (PubChem CID 173078348) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-butyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-butyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid
PubChem CID173078348
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name1-butyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid
SMILESCCCCN1C=CN(C)C1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H16N2.C7H8O3S/c1-3-4-5-10-7-6-9(2)8-10;1-6-2-4-7(5-3-6)11(8,9)10/h6-7H,3-5,8H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyBZFMMSSKIZMGFN-UHFFFAOYSA-N
XLogP2.70
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid
CID 174906160
4-ethenylbenzenesulfonic acid;1-methyl-3-propyl-2H-imidazole
CID 175397948
1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid
CID 174775382
1-butyl-3-methyl-2H-imidazole;phthalic acid
CID 175355843
trisodium;1-butyl-3-methyl-2H-imidazole;phosphate
CID 174105917
tripotassium;1-butyl-3-methyl-2H-imidazole;hydride
CID 174886963
1-butyl-3-methyl-2H-imidazole;phosphane;hexahydrofluoride
CID 173166047
1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid)
CID 175946209
1-dodecyl-3-methyl-2H-imidazole;sulfo hydrogen sulfate
CID 174593258
1-butyl-3-methyl-2H-imidazole;lanthanum(3+);trinitrate
CID 174692909
1-butyl-3-methyl-2H-imidazole;1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate;thiocyanic acid
CID 174795224
aluminum;1-butyl-3-methyl-2H-imidazole;trichloride;hydrochloride
CID 172848443

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid?
The IUPAC name of 1-butyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid (CID 173078348) is 1-butyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-butyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-butyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid is CCCCN1C=CN(C)C1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1-butyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid?
The InChIKey is BZFMMSSKIZMGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2.C7H8O3S/c1-3-4-5-10-7-6-9(2)8-10;1-6-2-4-7(5-3-6)11(8,9)10/h6-7H,3-5,8H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 1-butyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid?
1-butyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid has a molecular weight of 312.44 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-2H-imidazole;4-methylbenzenesulfonic acid is sourced from PubChem (CID 173078348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).