3-ethenyl-4,5-dihydro-1H-imidazol-3-ium

C5H9N2+ — CID 18541991

IUPAC3-ethenyl-4,5-dihydro-1H-imidazol-3-ium
SMILESC=C[N+]1=CNCC1
InChIInChI=1S/C5H8N2/c1-2-7-4-3-6-5-7/h2,5H,1,3-4H2/p+1
InChIKeyHXVJQEGYAYABRY-UHFFFAOYSA-O
MW97.14 g/mol
LogP-0.23
Rot. Bonds1

About 3-ethenyl-4,5-dihydro-1H-imidazol-3-ium

3-ethenyl-4,5-dihydro-1H-imidazol-3-ium (PubChem CID 18541991) has the molecular formula C5H9N2+ and a molecular weight of 97.14 g/mol. Its IUPAC name is 3-ethenyl-4,5-dihydro-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-ethenyl-4,5-dihydro-1H-imidazol-3-ium
PubChem CID18541991
Molecular FormulaC5H9N2+
Molecular Weight97.14 g/mol
Exact Mass97.08
IUPAC Name3-ethenyl-4,5-dihydro-1H-imidazol-3-ium
SMILESC=C[N+]1=CNCC1
InChIInChI=1S/C5H8N2/c1-2-7-4-3-6-5-7/h2,5H,1,3-4H2/p+1
InChIKeyHXVJQEGYAYABRY-UHFFFAOYSA-O
XLogP-0.23
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.14
LogP ≤ 5-0.23
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-ethenyl-4,5-dihydro-1H-imidazol-3-ium?
The IUPAC name of 3-ethenyl-4,5-dihydro-1H-imidazol-3-ium (CID 18541991) is 3-ethenyl-4,5-dihydro-1H-imidazol-3-ium.
What is the SMILES notation for 3-ethenyl-4,5-dihydro-1H-imidazol-3-ium?
The canonical SMILES for 3-ethenyl-4,5-dihydro-1H-imidazol-3-ium is C=C[N+]1=CNCC1.
What is the InChIKey of 3-ethenyl-4,5-dihydro-1H-imidazol-3-ium?
The InChIKey is HXVJQEGYAYABRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H8N2/c1-2-7-4-3-6-5-7/h2,5H,1,3-4H2/p+1.
What are the key properties of 3-ethenyl-4,5-dihydro-1H-imidazol-3-ium?
3-ethenyl-4,5-dihydro-1H-imidazol-3-ium has a molecular weight of 97.14 g/mol, XLogP of -0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4,5-dihydro-1H-imidazol-3-ium is sourced from PubChem (CID 18541991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).