1,4-dimethyl-1H-imidazol-1-ium

C5H9N2+ — CID 59889377

IUPAC1,4-dimethyl-1H-imidazol-1-ium
SMILESCC1=C[NH+](C)C=N1
InChIInChI=1S/C5H8N2/c1-5-3-7(2)4-6-5/h3-4H,1-2H3/p+1
InChIKeyBLHTXORQJNCSII-UHFFFAOYSA-O
MW97.14 g/mol
LogP-0.60
Rot. Bonds

About 1,4-dimethyl-1H-imidazol-1-ium

1,4-dimethyl-1H-imidazol-1-ium (PubChem CID 59889377) has the molecular formula C5H9N2+ and a molecular weight of 97.14 g/mol. Its IUPAC name is 1,4-dimethyl-1H-imidazol-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-1H-imidazol-1-ium
PubChem CID59889377
Molecular FormulaC5H9N2+
Molecular Weight97.14 g/mol
Exact Mass97.08
IUPAC Name1,4-dimethyl-1H-imidazol-1-ium
SMILESCC1=C[NH+](C)C=N1
InChIInChI=1S/C5H8N2/c1-5-3-7(2)4-6-5/h3-4H,1-2H3/p+1
InChIKeyBLHTXORQJNCSII-UHFFFAOYSA-O
XLogP-0.60
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.14
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-1H-imidazol-1-ium?
The IUPAC name of 1,4-dimethyl-1H-imidazol-1-ium (CID 59889377) is 1,4-dimethyl-1H-imidazol-1-ium.
What is the SMILES notation for 1,4-dimethyl-1H-imidazol-1-ium?
The canonical SMILES for 1,4-dimethyl-1H-imidazol-1-ium is CC1=C[NH+](C)C=N1.
What is the InChIKey of 1,4-dimethyl-1H-imidazol-1-ium?
The InChIKey is BLHTXORQJNCSII-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H8N2/c1-5-3-7(2)4-6-5/h3-4H,1-2H3/p+1.
What are the key properties of 1,4-dimethyl-1H-imidazol-1-ium?
1,4-dimethyl-1H-imidazol-1-ium has a molecular weight of 97.14 g/mol, XLogP of -0.60, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-1H-imidazol-1-ium is sourced from PubChem (CID 59889377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).