1,3-dimethylimidazol-1-ium;methanesulfonate

C6H12N2O3S — CID 11412872

IUPAC1,3-dimethylimidazol-1-ium;methanesulfonate
SMILESCS(=O)(=O)[O-].Cn1cc[n+](C)c1
InChIInChI=1S/C5H9N2.CH4O3S/c1-6-3-4-7(2)5-6;1-5(2,3)4/h3-5H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyCUCZSYMTPDSMEL-UHFFFAOYSA-M
MW192.24 g/mol
LogP-0.99
Rot. Bonds

About 1,3-dimethylimidazol-1-ium;methanesulfonate

1,3-dimethylimidazol-1-ium;methanesulfonate (PubChem CID 11412872) has the molecular formula C6H12N2O3S and a molecular weight of 192.24 g/mol. Its IUPAC name is 1,3-dimethylimidazol-1-ium;methanesulfonate.

Molecular Properties

Compound Name1,3-dimethylimidazol-1-ium;methanesulfonate
PubChem CID11412872
Molecular FormulaC6H12N2O3S
Molecular Weight192.24 g/mol
Exact Mass192.06
IUPAC Name1,3-dimethylimidazol-1-ium;methanesulfonate
SMILESCS(=O)(=O)[O-].Cn1cc[n+](C)c1
InChIInChI=1S/C5H9N2.CH4O3S/c1-6-3-4-7(2)5-6;1-5(2,3)4/h3-5H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyCUCZSYMTPDSMEL-UHFFFAOYSA-M
XLogP-0.99
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-0.99
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 1,3-dimethylimidazol-1-ium;methanesulfonate?
The IUPAC name of 1,3-dimethylimidazol-1-ium;methanesulfonate (CID 11412872) is 1,3-dimethylimidazol-1-ium;methanesulfonate.
What is the SMILES notation for 1,3-dimethylimidazol-1-ium;methanesulfonate?
The canonical SMILES for 1,3-dimethylimidazol-1-ium;methanesulfonate is CS(=O)(=O)[O-].Cn1cc[n+](C)c1.
What is the InChIKey of 1,3-dimethylimidazol-1-ium;methanesulfonate?
The InChIKey is CUCZSYMTPDSMEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9N2.CH4O3S/c1-6-3-4-7(2)5-6;1-5(2,3)4/h3-5H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1,3-dimethylimidazol-1-ium;methanesulfonate?
1,3-dimethylimidazol-1-ium;methanesulfonate has a molecular weight of 192.24 g/mol, XLogP of -0.99, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylimidazol-1-ium;methanesulfonate is sourced from PubChem (CID 11412872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).