3-methyl-2,5-dihydro-1H-imidazol-3-ium

C4H9N2+ — CID 90873020

IUPAC3-methyl-2,5-dihydro-1H-imidazol-3-ium
SMILESC[N+]1=CCNC1
InChIInChI=1S/C4H9N2/c1-6-3-2-5-4-6/h3,5H,2,4H2,1H3/q+1
InChIKeyHLFWKDJJELCQEK-UHFFFAOYSA-N
MW85.13 g/mol
LogP-0.74
Rot. Bonds

About 3-methyl-2,5-dihydro-1H-imidazol-3-ium

3-methyl-2,5-dihydro-1H-imidazol-3-ium (PubChem CID 90873020) has the molecular formula C4H9N2+ and a molecular weight of 85.13 g/mol. Its IUPAC name is 3-methyl-2,5-dihydro-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-methyl-2,5-dihydro-1H-imidazol-3-ium
PubChem CID90873020
Molecular FormulaC4H9N2+
Molecular Weight85.13 g/mol
Exact Mass85.08
IUPAC Name3-methyl-2,5-dihydro-1H-imidazol-3-ium
SMILESC[N+]1=CCNC1
InChIInChI=1S/C4H9N2/c1-6-3-2-5-4-6/h3,5H,2,4H2,1H3/q+1
InChIKeyHLFWKDJJELCQEK-UHFFFAOYSA-N
XLogP-0.74
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.13
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-methyl-2,5-dihydro-1H-imidazol-3-ium?
The IUPAC name of 3-methyl-2,5-dihydro-1H-imidazol-3-ium (CID 90873020) is 3-methyl-2,5-dihydro-1H-imidazol-3-ium.
What is the SMILES notation for 3-methyl-2,5-dihydro-1H-imidazol-3-ium?
The canonical SMILES for 3-methyl-2,5-dihydro-1H-imidazol-3-ium is C[N+]1=CCNC1.
What is the InChIKey of 3-methyl-2,5-dihydro-1H-imidazol-3-ium?
The InChIKey is HLFWKDJJELCQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N2/c1-6-3-2-5-4-6/h3,5H,2,4H2,1H3/q+1.
What are the key properties of 3-methyl-2,5-dihydro-1H-imidazol-3-ium?
3-methyl-2,5-dihydro-1H-imidazol-3-ium has a molecular weight of 85.13 g/mol, XLogP of -0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,5-dihydro-1H-imidazol-3-ium is sourced from PubChem (CID 90873020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).