1-butyl-3-methylimidazol-3-ium;methanesulfonate

C9H18N2O3S — CID 11492381

IUPAC1-butyl-3-methylimidazol-3-ium;methanesulfonate
SMILESCCCCn1cc[n+](C)c1.CS(=O)(=O)[O-]
InChIInChI=1S/C8H15N2.CH4O3S/c1-3-4-5-10-7-6-9(2)8-10;1-5(2,3)4/h6-8H,3-5H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyPUHVBRXUKOGSBC-UHFFFAOYSA-M
MW234.32 g/mol
LogP0.27
Rot. Bonds3

About 1-butyl-3-methylimidazol-3-ium;methanesulfonate

1-butyl-3-methylimidazol-3-ium;methanesulfonate (PubChem CID 11492381) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;methanesulfonate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;methanesulfonate
PubChem CID11492381
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name1-butyl-3-methylimidazol-3-ium;methanesulfonate
SMILESCCCCn1cc[n+](C)c1.CS(=O)(=O)[O-]
InChIInChI=1S/C8H15N2.CH4O3S/c1-3-4-5-10-7-6-9(2)8-10;1-5(2,3)4/h6-8H,3-5H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyPUHVBRXUKOGSBC-UHFFFAOYSA-M
XLogP0.27
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.27
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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;methanesulfonate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;methanesulfonate (CID 11492381) is 1-butyl-3-methylimidazol-3-ium;methanesulfonate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;methanesulfonate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;methanesulfonate is CCCCn1cc[n+](C)c1.CS(=O)(=O)[O-].
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;methanesulfonate?
The InChIKey is PUHVBRXUKOGSBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.CH4O3S/c1-3-4-5-10-7-6-9(2)8-10;1-5(2,3)4/h6-8H,3-5H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;methanesulfonate?
1-butyl-3-methylimidazol-3-ium;methanesulfonate has a molecular weight of 234.32 g/mol, XLogP of 0.27, 3 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;methanesulfonate is sourced from PubChem (CID 11492381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).