methanesulfonate;2-methyl-3-propyl-1H-imidazol-3-ium

C8H16N2O3S — CID 118062745

IUPACmethanesulfonate;2-methyl-3-propyl-1H-imidazol-3-ium
SMILESCCC[n+]1cc[nH]c1C.CS(=O)(=O)[O-]
InChIInChI=1S/C7H12N2.CH4O3S/c1-3-5-9-6-4-8-7(9)2;1-5(2,3)4/h4,6H,3,5H2,1-2H3;1H3,(H,2,3,4)
InChIKeyQGRMHYCMNGRMAM-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.18
Rot. Bonds2

About methanesulfonate;2-methyl-3-propyl-1H-imidazol-3-ium

methanesulfonate;2-methyl-3-propyl-1H-imidazol-3-ium (PubChem CID 118062745) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is methanesulfonate;2-methyl-3-propyl-1H-imidazol-3-ium.

Molecular Properties

Compound Namemethanesulfonate;2-methyl-3-propyl-1H-imidazol-3-ium
PubChem CID118062745
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Namemethanesulfonate;2-methyl-3-propyl-1H-imidazol-3-ium
SMILESCCC[n+]1cc[nH]c1C.CS(=O)(=O)[O-]
InChIInChI=1S/C7H12N2.CH4O3S/c1-3-5-9-6-4-8-7(9)2;1-5(2,3)4/h4,6H,3,5H2,1-2H3;1H3,(H,2,3,4)
InChIKeyQGRMHYCMNGRMAM-UHFFFAOYSA-N
XLogP0.18
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-hexyl-2-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 171905299
bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide
CID 67713981
butanoate;3-butyl-2-methyl-1H-imidazol-3-ium
CID 141354861
fluoro-dioxido-oxo-λ5-phosphane;bis(3-hexyl-2-methyl-1H-imidazol-3-ium)
CID 157305144
2-ethyl-1-propylpyridin-1-ium;methanesulfonate
CID 171570778
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;3-ethyl-2-methyl-1H-imidazol-3-ium
CID 141354863
2-ethyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 118062686
2,3-dimethyl-1H-imidazol-3-ium;hydrogen sulfate
CID 68982706
2,3-dimethyl-1H-imidazol-3-ium;octyl sulfate
CID 87723092
bis(2-methyl-1,3-dipropylimidazol-1-ium);sulfate
CID 86654827
trimethoxy-[3-(2-methyl-1H-imidazol-3-ium-3-yl)propyl]silane chloride
CID 141276789
2-methyl-3-propylimidazol-3-ium-1-sulfonic acid;trifluoromethanesulfonate
CID 141305498

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;2-methyl-3-propyl-1H-imidazol-3-ium?
The IUPAC name of methanesulfonate;2-methyl-3-propyl-1H-imidazol-3-ium (CID 118062745) is methanesulfonate;2-methyl-3-propyl-1H-imidazol-3-ium.
What is the SMILES notation for methanesulfonate;2-methyl-3-propyl-1H-imidazol-3-ium?
The canonical SMILES for methanesulfonate;2-methyl-3-propyl-1H-imidazol-3-ium is CCC[n+]1cc[nH]c1C.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;2-methyl-3-propyl-1H-imidazol-3-ium?
The InChIKey is QGRMHYCMNGRMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.CH4O3S/c1-3-5-9-6-4-8-7(9)2;1-5(2,3)4/h4,6H,3,5H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonate;2-methyl-3-propyl-1H-imidazol-3-ium?
methanesulfonate;2-methyl-3-propyl-1H-imidazol-3-ium has a molecular weight of 220.29 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;2-methyl-3-propyl-1H-imidazol-3-ium is sourced from PubChem (CID 118062745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).