2,3-dimethyl-1H-imidazol-3-ium;methanesulfonate

C6H12N2O3S — CID 87464183

IUPAC2,3-dimethyl-1H-imidazol-3-ium;methanesulfonate
SMILESCS(=O)(=O)[O-].Cc1[nH]cc[n+]1C
InChIInChI=1S/C5H8N2.CH4O3S/c1-5-6-3-4-7(5)2;1-5(2,3)4/h3-4H,1-2H3;1H3,(H,2,3,4)
InChIKeyKBDQWGZAVQFVBO-UHFFFAOYSA-N
MW192.24 g/mol
LogP-0.69
Rot. Bonds

About 2,3-dimethyl-1H-imidazol-3-ium;methanesulfonate

2,3-dimethyl-1H-imidazol-3-ium;methanesulfonate (PubChem CID 87464183) has the molecular formula C6H12N2O3S and a molecular weight of 192.24 g/mol. Its IUPAC name is 2,3-dimethyl-1H-imidazol-3-ium;methanesulfonate.

Molecular Properties

Compound Name2,3-dimethyl-1H-imidazol-3-ium;methanesulfonate
PubChem CID87464183
Molecular FormulaC6H12N2O3S
Molecular Weight192.24 g/mol
Exact Mass192.06
IUPAC Name2,3-dimethyl-1H-imidazol-3-ium;methanesulfonate
SMILESCS(=O)(=O)[O-].Cc1[nH]cc[n+]1C
InChIInChI=1S/C5H8N2.CH4O3S/c1-5-6-3-4-7(5)2;1-5(2,3)4/h3-4H,1-2H3;1H3,(H,2,3,4)
InChIKeyKBDQWGZAVQFVBO-UHFFFAOYSA-N
XLogP-0.69
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-0.69
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

2-Methylimidazole
CID 12749
1-Ethyl-3-methylimidazolium methanesulfonate
CID 16211849
1H-imidazole-2-sulfonamide
CID 21146476
2-Mercapto-1-methylimidazole
CID 21989623
2-(Methylsulfonyl)imidazole
CID 99390
2-Methyl-1-[3-(sulfamoylamino)propyl]imidazole
CID 72713105
2-aminomethyl-1H-imidazole
CID 1382041
1,3-Dimethylimidazolium methanesulfonate
CID 11412872
((1H-imidazol-2-yl)methyl)dimethylamine
CID 11457689
1-Methylimidazole Bis(trifluoromethanesulfonyl)imide
CID 11660551
((1H-imidazol-2-yl)methyl)(methyl)amine
CID 21973641
1-Methylimidazolium
CID 444235

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1H-imidazol-3-ium;methanesulfonate?
The IUPAC name of 2,3-dimethyl-1H-imidazol-3-ium;methanesulfonate (CID 87464183) is 2,3-dimethyl-1H-imidazol-3-ium;methanesulfonate.
What is the SMILES notation for 2,3-dimethyl-1H-imidazol-3-ium;methanesulfonate?
The canonical SMILES for 2,3-dimethyl-1H-imidazol-3-ium;methanesulfonate is CS(=O)(=O)[O-].Cc1[nH]cc[n+]1C.
What is the InChIKey of 2,3-dimethyl-1H-imidazol-3-ium;methanesulfonate?
The InChIKey is KBDQWGZAVQFVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.CH4O3S/c1-5-6-3-4-7(5)2;1-5(2,3)4/h3-4H,1-2H3;1H3,(H,2,3,4).
What are the key properties of 2,3-dimethyl-1H-imidazol-3-ium;methanesulfonate?
2,3-dimethyl-1H-imidazol-3-ium;methanesulfonate has a molecular weight of 192.24 g/mol, XLogP of -0.69, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1H-imidazol-3-ium;methanesulfonate is sourced from PubChem (CID 87464183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).