3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium chloride

C6H11ClN2 — CID 67516540

IUPAC3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium chloride
SMILESC=C[N+]1=C(C)NCC1.[Cl-]
InChIInChI=1S/C6H10N2.ClH/c1-3-8-5-4-7-6(8)2;/h3H,1,4-5H2,2H3;1H
InChIKeyYLCZSMKCUGJBIM-UHFFFAOYSA-N
MW146.62 g/mol
LogP-2.83
Rot. Bonds1

About 3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium chloride

3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium chloride (PubChem CID 67516540) has the molecular formula C6H11ClN2 and a molecular weight of 146.62 g/mol. Its IUPAC name is 3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium chloride.

Molecular Properties

Compound Name3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium chloride
PubChem CID67516540
Molecular FormulaC6H11ClN2
Molecular Weight146.62 g/mol
Exact Mass146.06
IUPAC Name3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium chloride
SMILESC=C[N+]1=C(C)NCC1.[Cl-]
InChIInChI=1S/C6H10N2.ClH/c1-3-8-5-4-7-6(8)2;/h3H,1,4-5H2,2H3;1H
InChIKeyYLCZSMKCUGJBIM-UHFFFAOYSA-N
XLogP-2.83
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.62
LogP ≤ 5-2.83
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-2-methyl-4,5-dihydro-1H-imidazol-3-ium chloride?
The IUPAC name of 3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium chloride (CID 67516540) is 3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium chloride.
What is the SMILES notation for 3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium chloride?
The canonical SMILES for 3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium chloride is C=C[N+]1=C(C)NCC1.[Cl-].
What is the InChIKey of 3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium chloride?
The InChIKey is YLCZSMKCUGJBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2.ClH/c1-3-8-5-4-7-6(8)2;/h3H,1,4-5H2,2H3;1H.
What are the key properties of 3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium chloride?
3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium chloride has a molecular weight of 146.62 g/mol, XLogP of -2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2-methyl-4,5-dihydro-1H-imidazol-3-ium chloride is sourced from PubChem (CID 67516540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).