1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate

C15H22N2O3S — CID 11483731

IUPAC1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate
SMILESCCCCn1cc[n+](C)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C8H15N2.C7H8O3S/c1-3-4-5-10-7-6-9(2)8-10;1-6-2-4-7(5-3-6)11(8,9)10/h6-8H,3-5H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyVWFZFKKEKWMXIA-UHFFFAOYSA-M
MW310.42 g/mol
LogP2.01
Rot. Bonds4

About 1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate

1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate (PubChem CID 11483731) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate
PubChem CID11483731
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate
SMILESCCCCn1cc[n+](C)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C8H15N2.C7H8O3S/c1-3-4-5-10-7-6-9(2)8-10;1-6-2-4-7(5-3-6)11(8,9)10/h6-8H,3-5H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyVWFZFKKEKWMXIA-UHFFFAOYSA-M
XLogP2.01
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(p-Toluenesulfonyl)imidazole
CID 75219
Imidazole, 1-methyl-2-[2-(4-methylphenylsulfonyl)ethylthio]-
CID 588101
1-(2',4',6'-Triisopropylbenzenesulfonyl)imidazole
CID 521274
N-[3-(1H-imidazol-1-yl)propyl]-2,4,5-trimethylbenzene-1-sulfonamide
CID 2992689
N-(3-imidazol-1-ylpropyl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 6493524
1-(3,4-Dimethylbenzenesulfonyl)-2-ethyl-1H-imidazole
CID 645505
1-(4-phenylbutyl)-1H-imidazole
CID 21990225
N-benzyl-N,1-dimethyl-1H-imidazole-4-sulfonamide
CID 2814463
1-Ethyl-3-methylimidazolium p-Toluenesulfonate
CID 10636633
1-((2,4,6-Trimethylphenyl)sulphonyl)-1H-imidazole
CID 99556
1-[(3,4-dimethylphenyl)sulfonyl]-1H-imidazole
CID 794420
1-(1H-imidazole-1-carbonyl)-4-(4-methylbenzenesulfonyl)piperazine
CID 4784720

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate (CID 11483731) is 1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate is CCCCn1cc[n+](C)c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate?
The InChIKey is VWFZFKKEKWMXIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.C7H8O3S/c1-3-4-5-10-7-6-9(2)8-10;1-6-2-4-7(5-3-6)11(8,9)10/h6-8H,3-5H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate?
1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate has a molecular weight of 310.42 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 11483731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).