1,3,5-trimethyl-1H-imidazole-1,3-diium

C6H12N2+2 — CID 58187923

IUPAC1,3,5-trimethyl-1H-imidazole-1,3-diium
SMILESCC1=C[N+](C)=C[NH+]1C
InChIInChI=1S/C6H11N2/c1-6-4-7(2)5-8(6)3/h4-5H,1-3H3/q+1/p+1
InChIKeyCDIWYWUGTVLWJM-UHFFFAOYSA-O
MW112.18 g/mol
LogP-0.95
Rot. Bonds

About 1,3,5-trimethyl-1H-imidazole-1,3-diium

1,3,5-trimethyl-1H-imidazole-1,3-diium (PubChem CID 58187923) has the molecular formula C6H12N2+2 and a molecular weight of 112.18 g/mol. Its IUPAC name is 1,3,5-trimethyl-1H-imidazole-1,3-diium.

Molecular Properties

Compound Name1,3,5-trimethyl-1H-imidazole-1,3-diium
PubChem CID58187923
Molecular FormulaC6H12N2+2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Name1,3,5-trimethyl-1H-imidazole-1,3-diium
SMILESCC1=C[N+](C)=C[NH+]1C
InChIInChI=1S/C6H11N2/c1-6-4-7(2)5-8(6)3/h4-5H,1-3H3/q+1/p+1
InChIKeyCDIWYWUGTVLWJM-UHFFFAOYSA-O
XLogP-0.95
TPSA7.45 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3,5-trimethyl-1H-imidazole-1,3-diium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-1H-imidazol-1-ium chloride
CID 53447252
4-(fluoromethyl)-1-methanidyl-1H-imidazol-1-ium
CID 154595149
N-[(E)-1-aminoprop-1-en-2-yl]-N'-(1-fluoroethyl)methanimidamide
CID 173795794
4-methyl-1H-imidazol-1-ium
CID 59048718
CID 134904513
CID 134904513
[(Z)-3-(dimethylamino)-2-(dimethylazaniumylidenemethylamino)prop-2-enylidene]-dimethylazanium
CID 2724950
1-tert-butyl-1H-imidazol-1-ium
CID 17835947
1-methanidyl-4-methyl-1H-imidazol-1-ium
CID 21353566
3-methyl-1-propyl-1H-imidazole-1,3-diium
CID 22088709
1-propan-2-yl-1H-imidazol-1-ium
CID 22597213
1-ethyl-1H-imidazol-1-ium
CID 23288726
5-Methyl-1,2-dihydroimidazol-2-ide;yttrium
CID 59701330

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-1H-imidazole-1,3-diium?
The IUPAC name of 1,3,5-trimethyl-1H-imidazole-1,3-diium (CID 58187923) is 1,3,5-trimethyl-1H-imidazole-1,3-diium.
What is the SMILES notation for 1,3,5-trimethyl-1H-imidazole-1,3-diium?
The canonical SMILES for 1,3,5-trimethyl-1H-imidazole-1,3-diium is CC1=C[N+](C)=C[NH+]1C.
What is the InChIKey of 1,3,5-trimethyl-1H-imidazole-1,3-diium?
The InChIKey is CDIWYWUGTVLWJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11N2/c1-6-4-7(2)5-8(6)3/h4-5H,1-3H3/q+1/p+1.
What are the key properties of 1,3,5-trimethyl-1H-imidazole-1,3-diium?
1,3,5-trimethyl-1H-imidazole-1,3-diium has a molecular weight of 112.18 g/mol, XLogP of -0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-1H-imidazole-1,3-diium is sourced from PubChem (CID 58187923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).