1,2,3-trimethyl-1H-imidazole-1,3-diium

C6H12N2+2 — CID 20652611

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

About 1,2,3-trimethyl-1H-imidazole-1,3-diium

1,2,3-trimethyl-1H-imidazole-1,3-diium (PubChem CID 20652611) has the molecular formula C6H12N2+2 and a molecular weight of 112.18 g/mol. Its IUPAC name is 1,2,3-trimethyl-1H-imidazole-1,3-diium.

Molecular Properties

Compound Name1,2,3-trimethyl-1H-imidazole-1,3-diium
PubChem CID20652611
Molecular FormulaC6H12N2+2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Name1,2,3-trimethyl-1H-imidazole-1,3-diium
SMILESCC1=[N+](C)C=C[NH+]1C
InChIInChI=1S/C6H11N2/c1-6-7(2)4-5-8(6)3/h4-5H,1-3H3/q+1/p+1
InChIKeyKCUGPPHNMASOTE-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'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-1H-imidazole-1,3-diium?
The IUPAC name of 1,2,3-trimethyl-1H-imidazole-1,3-diium (CID 20652611) is 1,2,3-trimethyl-1H-imidazole-1,3-diium.
What is the SMILES notation for 1,2,3-trimethyl-1H-imidazole-1,3-diium?
The canonical SMILES for 1,2,3-trimethyl-1H-imidazole-1,3-diium is CC1=[N+](C)C=C[NH+]1C.
What is the InChIKey of 1,2,3-trimethyl-1H-imidazole-1,3-diium?
The InChIKey is KCUGPPHNMASOTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11N2/c1-6-7(2)4-5-8(6)3/h4-5H,1-3H3/q+1/p+1.
What are the key properties of 1,2,3-trimethyl-1H-imidazole-1,3-diium?
1,2,3-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 1,2,3-trimethyl-1H-imidazole-1,3-diium is sourced from PubChem (CID 20652611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).