(1-butyl-3-methylimidazol-3-ium-2-yl) methanesulfonate

C9H17N2O3S+ — CID 57483572

IUPAC(1-butyl-3-methylimidazol-3-ium-2-yl) methanesulfonate
SMILESCCCCn1cc[n+](C)c1OS(C)(=O)=O
InChIInChI=1S/C9H17N2O3S/c1-4-5-6-11-8-7-10(2)9(11)14-15(3,12)13/h7-8H,4-6H2,1-3H3/q+1
InChIKeyACJVKZLOVRHXHH-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.45
Rot. Bonds5

About (1-butyl-3-methylimidazol-3-ium-2-yl) methanesulfonate

(1-butyl-3-methylimidazol-3-ium-2-yl) methanesulfonate (PubChem CID 57483572) has the molecular formula C9H17N2O3S+ and a molecular weight of 233.31 g/mol. Its IUPAC name is (1-butyl-3-methylimidazol-3-ium-2-yl) methanesulfonate.

Molecular Properties

Compound Name(1-butyl-3-methylimidazol-3-ium-2-yl) methanesulfonate
PubChem CID57483572
Molecular FormulaC9H17N2O3S+
Molecular Weight233.31 g/mol
Exact Mass233.10
IUPAC Name(1-butyl-3-methylimidazol-3-ium-2-yl) methanesulfonate
SMILESCCCCn1cc[n+](C)c1OS(C)(=O)=O
InChIInChI=1S/C9H17N2O3S/c1-4-5-6-11-8-7-10(2)9(11)14-15(3,12)13/h7-8H,4-6H2,1-3H3/q+1
InChIKeyACJVKZLOVRHXHH-UHFFFAOYSA-N
XLogP0.45
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.45
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_1', 'substructure': 'N/A'}

Analyze (1-butyl-3-methylimidazol-3-ium-2-yl) methanesulfonate 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

bis(1-butyl-3-methylimidazol-3-ium-2-yl) carbonate
CID 91051628
(1-hexadecyl-3-methylimidazol-3-ium-2-yl) 1,1,2,2-tetrafluoroethanesulfonate
CID 90966357
1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium
CID 11215194
bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372
iodanium 1-butyl-2,3-dimethylimidazol-3-ium
CID 172822864
(1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 90882736
1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid
CID 159228243
1-butyl-3-methylimidazol-3-ium-2-carboxylic acid
CID 11954670
bis(bis(trifluoromethylsulfonyl)azanide);1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium
CID 11331894
(1-butyl-3-methylimidazol-3-ium-2-yl) 2-hydroxy-2-phenylacetate
CID 91585387
[1-(2-methoxyethyl)-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate
CID 90811612
1-butyl-2,3-dimethylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 123134715

Frequently Asked Questions

What is the IUPAC name of (1-butyl-3-methylimidazol-3-ium-2-yl) methanesulfonate?
The IUPAC name of (1-butyl-3-methylimidazol-3-ium-2-yl) methanesulfonate (CID 57483572) is (1-butyl-3-methylimidazol-3-ium-2-yl) methanesulfonate.
What is the SMILES notation for (1-butyl-3-methylimidazol-3-ium-2-yl) methanesulfonate?
The canonical SMILES for (1-butyl-3-methylimidazol-3-ium-2-yl) methanesulfonate is CCCCn1cc[n+](C)c1OS(C)(=O)=O.
What is the InChIKey of (1-butyl-3-methylimidazol-3-ium-2-yl) methanesulfonate?
The InChIKey is ACJVKZLOVRHXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2O3S/c1-4-5-6-11-8-7-10(2)9(11)14-15(3,12)13/h7-8H,4-6H2,1-3H3/q+1.
What are the key properties of (1-butyl-3-methylimidazol-3-ium-2-yl) methanesulfonate?
(1-butyl-3-methylimidazol-3-ium-2-yl) methanesulfonate has a molecular weight of 233.31 g/mol, XLogP of 0.45, 5 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-2-yl) methanesulfonate is sourced from PubChem (CID 57483572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).