1,3-dimethylimidazol-1-ium chloride

C5H9ClN2 — CID 11062432

IUPAC1,3-dimethylimidazol-1-ium chloride
SMILESCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C5H9N2.ClH/c1-6-3-4-7(2)5-6;/h3-5H,1-2H3;1H/q+1;/p-1
InChIKeyIIJSFQFJZAEKHB-UHFFFAOYSA-M
MW132.59 g/mol
LogP-3.15
Rot. Bonds

About 1,3-dimethylimidazol-1-ium chloride

1,3-dimethylimidazol-1-ium chloride (PubChem CID 11062432) has the molecular formula C5H9ClN2 and a molecular weight of 132.59 g/mol. Its IUPAC name is 1,3-dimethylimidazol-1-ium chloride.

Molecular Properties

Compound Name1,3-dimethylimidazol-1-ium chloride
PubChem CID11062432
Molecular FormulaC5H9ClN2
Molecular Weight132.59 g/mol
Exact Mass132.05
IUPAC Name1,3-dimethylimidazol-1-ium chloride
SMILESCn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C5H9N2.ClH/c1-6-3-4-7(2)5-6;/h3-5H,1-2H3;1H/q+1;/p-1
InChIKeyIIJSFQFJZAEKHB-UHFFFAOYSA-M
XLogP-3.15
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.59
LogP ≤ 5-3.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-Methylimidazole
CID 1390
(Trimethylsilyl)imidazole
CID 28925
Butylimidazole
CID 61347
1,2-Dimethylimidazole
CID 15617
1-Vinylimidazole
CID 66171
1H-Imidazole-1-propanamine
CID 78736
1-Ethyl-3-methylimidazolium chloride
CID 2734160
1H-Imidazolium, 3-ethyl-1-methyl-, salt with N-cyanocyanamide (1:1)
CID 11159638
1-Octyl-3-methylimidazolium chloride
CID 2734223
1-Pentyl-1H-imidazole
CID 529334
1-Butyl-3-methylimidazolium chloride
CID 2734161
1-Ethyl-3-methylimidazolium methanesulfonate
CID 16211849

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylimidazol-1-ium chloride?
The IUPAC name of 1,3-dimethylimidazol-1-ium chloride (CID 11062432) is 1,3-dimethylimidazol-1-ium chloride.
What is the SMILES notation for 1,3-dimethylimidazol-1-ium chloride?
The canonical SMILES for 1,3-dimethylimidazol-1-ium chloride is Cn1cc[n+](C)c1.[Cl-].
What is the InChIKey of 1,3-dimethylimidazol-1-ium chloride?
The InChIKey is IIJSFQFJZAEKHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9N2.ClH/c1-6-3-4-7(2)5-6;/h3-5H,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,3-dimethylimidazol-1-ium chloride?
1,3-dimethylimidazol-1-ium chloride has a molecular weight of 132.59 g/mol, XLogP of -3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylimidazol-1-ium chloride is sourced from PubChem (CID 11062432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).