2-ethyl-3-methyl-4-phenyl-1H-imidazol-3-ium;methanesulfonate

C13H18N2O3S — CID 118062681

IUPAC2-ethyl-3-methyl-4-phenyl-1H-imidazol-3-ium;methanesulfonate
SMILESCCc1[nH]cc(-c2ccccc2)[n+]1C.CS(=O)(=O)[O-]
InChIInChI=1S/C12H14N2.CH4O3S/c1-3-12-13-9-11(14(12)2)10-7-5-4-6-8-10;1-5(2,3)4/h4-9H,3H2,1-2H3;1H3,(H,2,3,4)
InChIKeyBPNRBWYEZPOXAH-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.23
Rot. Bonds2

About 2-ethyl-3-methyl-4-phenyl-1H-imidazol-3-ium;methanesulfonate

2-ethyl-3-methyl-4-phenyl-1H-imidazol-3-ium;methanesulfonate (PubChem CID 118062681) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-ethyl-3-methyl-4-phenyl-1H-imidazol-3-ium;methanesulfonate.

Molecular Properties

Compound Name2-ethyl-3-methyl-4-phenyl-1H-imidazol-3-ium;methanesulfonate
PubChem CID118062681
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name2-ethyl-3-methyl-4-phenyl-1H-imidazol-3-ium;methanesulfonate
SMILESCCc1[nH]cc(-c2ccccc2)[n+]1C.CS(=O)(=O)[O-]
InChIInChI=1S/C12H14N2.CH4O3S/c1-3-12-13-9-11(14(12)2)10-7-5-4-6-8-10;1-5(2,3)4/h4-9H,3H2,1-2H3;1H3,(H,2,3,4)
InChIKeyBPNRBWYEZPOXAH-UHFFFAOYSA-N
XLogP1.23
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.23
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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methyl-4-phenyl-1H-imidazol-3-ium;methanesulfonate?
The IUPAC name of 2-ethyl-3-methyl-4-phenyl-1H-imidazol-3-ium;methanesulfonate (CID 118062681) is 2-ethyl-3-methyl-4-phenyl-1H-imidazol-3-ium;methanesulfonate.
What is the SMILES notation for 2-ethyl-3-methyl-4-phenyl-1H-imidazol-3-ium;methanesulfonate?
The canonical SMILES for 2-ethyl-3-methyl-4-phenyl-1H-imidazol-3-ium;methanesulfonate is CCc1[nH]cc(-c2ccccc2)[n+]1C.CS(=O)(=O)[O-].
What is the InChIKey of 2-ethyl-3-methyl-4-phenyl-1H-imidazol-3-ium;methanesulfonate?
The InChIKey is BPNRBWYEZPOXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2.CH4O3S/c1-3-12-13-9-11(14(12)2)10-7-5-4-6-8-10;1-5(2,3)4/h4-9H,3H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 2-ethyl-3-methyl-4-phenyl-1H-imidazol-3-ium;methanesulfonate?
2-ethyl-3-methyl-4-phenyl-1H-imidazol-3-ium;methanesulfonate has a molecular weight of 282.37 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-4-phenyl-1H-imidazol-3-ium;methanesulfonate is sourced from PubChem (CID 118062681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).