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

C5H10N2O3S — CID 25185085

IUPACmethanesulfonate;3-methyl-1H-imidazol-3-ium
SMILESCS(=O)(=O)[O-].C[n+]1cc[nH]c1
InChIInChI=1S/C4H6N2.CH4O3S/c1-6-3-2-5-4-6;1-5(2,3)4/h2-4H,1H3;1H3,(H,2,3,4)
InChIKeyNAQCUPPQGWEEHC-UHFFFAOYSA-N
MW178.21 g/mol
LogP-1.00
Rot. Bonds

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

methanesulfonate;3-methyl-1H-imidazol-3-ium (PubChem CID 25185085) has the molecular formula C5H10N2O3S and a molecular weight of 178.21 g/mol. Its IUPAC name is methanesulfonate;3-methyl-1H-imidazol-3-ium.

Molecular Properties

Compound Namemethanesulfonate;3-methyl-1H-imidazol-3-ium
PubChem CID25185085
Molecular FormulaC5H10N2O3S
Molecular Weight178.21 g/mol
Exact Mass178.04
IUPAC Namemethanesulfonate;3-methyl-1H-imidazol-3-ium
SMILESCS(=O)(=O)[O-].C[n+]1cc[nH]c1
InChIInChI=1S/C4H6N2.CH4O3S/c1-6-3-2-5-4-6;1-5(2,3)4/h2-4H,1H3;1H3,(H,2,3,4)
InChIKeyNAQCUPPQGWEEHC-UHFFFAOYSA-N
XLogP-1.00
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 5-1.00
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

1-Ethyl-3-methylimidazolium methanesulfonate
CID 16211849
1H-imidazole-2-sulfonamide
CID 21146476
2-(Methylsulfonyl)imidazole
CID 99390
Bis(2-amino-1H-imidazole) sulphate
CID 135136
N-Methylsulfonylimidazole
CID 521009
1,3-Dimethylimidazolium methanesulfonate
CID 11412872
((1H-imidazol-2-yl)methyl)dimethylamine
CID 11457689
1-Methylimidazole Bis(trifluoromethanesulfonyl)imide
CID 11660551
1-Methylimidazolium
CID 444235
2,3-Dimethylimidazolium Ion
CID 444800
N-Methyl-1H-imidazol-2-amine
CID 535820
Imidazole trifluoromethanesulfonate
CID 9837333

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;3-methyl-1H-imidazol-3-ium?
The IUPAC name of methanesulfonate;3-methyl-1H-imidazol-3-ium (CID 25185085) is methanesulfonate;3-methyl-1H-imidazol-3-ium.
What is the SMILES notation for methanesulfonate;3-methyl-1H-imidazol-3-ium?
The canonical SMILES for methanesulfonate;3-methyl-1H-imidazol-3-ium is CS(=O)(=O)[O-].C[n+]1cc[nH]c1.
What is the InChIKey of methanesulfonate;3-methyl-1H-imidazol-3-ium?
The InChIKey is NAQCUPPQGWEEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.CH4O3S/c1-6-3-2-5-4-6;1-5(2,3)4/h2-4H,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonate;3-methyl-1H-imidazol-3-ium?
methanesulfonate;3-methyl-1H-imidazol-3-ium has a molecular weight of 178.21 g/mol, XLogP of -1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;3-methyl-1H-imidazol-3-ium is sourced from PubChem (CID 25185085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).