1,3-dimethyl-1H-imidazole-1,3-diium

C5H10N2+2 — CID 22947747

IUPAC1,3-dimethyl-1H-imidazole-1,3-diium
SMILESC[N+]1=C[NH+](C)C=C1
InChIInChI=1S/C5H9N2/c1-6-3-4-7(2)5-6/h3-5H,1-2H3/q+1/p+1
InChIKeyHVVRUQBMAZRKPJ-UHFFFAOYSA-O
MW98.15 g/mol
LogP-1.34
Rot. Bonds

About 1,3-dimethyl-1H-imidazole-1,3-diium

1,3-dimethyl-1H-imidazole-1,3-diium (PubChem CID 22947747) has the molecular formula C5H10N2+2 and a molecular weight of 98.15 g/mol. Its IUPAC name is 1,3-dimethyl-1H-imidazole-1,3-diium.

Molecular Properties

Compound Name1,3-dimethyl-1H-imidazole-1,3-diium
PubChem CID22947747
Molecular FormulaC5H10N2+2
Molecular Weight98.15 g/mol
Exact Mass98.08
IUPAC Name1,3-dimethyl-1H-imidazole-1,3-diium
SMILESC[N+]1=C[NH+](C)C=C1
InChIInChI=1S/C5H9N2/c1-6-3-4-7(2)5-6/h3-5H,1-2H3/q+1/p+1
InChIKeyHVVRUQBMAZRKPJ-UHFFFAOYSA-O
XLogP-1.34
TPSA7.45 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.15
LogP ≤ 5-1.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Ethylimidazolium bromide
CID 66724526
Unii-52C2dia291
CID 518985
1-Ethylimidazolium chloride
CID 19979778
1,2-Dimethylimidazolium chloride
CID 66809752
Methyl 1h imidazolium tetrafluoroborate
CID 57348726
1,1-Dimethylimidazol-1-ium
CID 10397703
1,1-Dimethyl-1H-imidazol-1-ium iodide
CID 13685884
Imida-zolium iodide
CID 53627966
1,3,5-Triazepine
CID 53990101
1H-imidazol-1-ium bromide
CID 66617244
Methyl 1h imidazolium fluoride
CID 69338659
N-[(Z)-2-aminoethenyl]-N'-ethylcarbamimidoyl fluoride
CID 146392577

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1H-imidazole-1,3-diium?
The IUPAC name of 1,3-dimethyl-1H-imidazole-1,3-diium (CID 22947747) is 1,3-dimethyl-1H-imidazole-1,3-diium.
What is the SMILES notation for 1,3-dimethyl-1H-imidazole-1,3-diium?
The canonical SMILES for 1,3-dimethyl-1H-imidazole-1,3-diium is C[N+]1=C[NH+](C)C=C1.
What is the InChIKey of 1,3-dimethyl-1H-imidazole-1,3-diium?
The InChIKey is HVVRUQBMAZRKPJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H9N2/c1-6-3-4-7(2)5-6/h3-5H,1-2H3/q+1/p+1.
What are the key properties of 1,3-dimethyl-1H-imidazole-1,3-diium?
1,3-dimethyl-1H-imidazole-1,3-diium has a molecular weight of 98.15 g/mol, XLogP of -1.34, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1H-imidazole-1,3-diium is sourced from PubChem (CID 22947747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).