2-benzyl-4-ethenyl-3-methyl-1H-imidazol-3-ium chloride

C13H15ClN2 — CID 67401732

IUPAC2-benzyl-4-ethenyl-3-methyl-1H-imidazol-3-ium chloride
SMILESC=Cc1c[nH]c(Cc2ccccc2)[n+]1C.[Cl-]
InChIInChI=1S/C13H14N2.ClH/c1-3-12-10-14-13(15(12)2)9-11-7-5-4-6-8-11;/h3-8,10H,1,9H2,2H3;1H
InChIKeyXENGIOAMBNVMQU-UHFFFAOYSA-N
MW234.73 g/mol
LogP-0.92
Rot. Bonds3

About 2-benzyl-4-ethenyl-3-methyl-1H-imidazol-3-ium chloride

2-benzyl-4-ethenyl-3-methyl-1H-imidazol-3-ium chloride (PubChem CID 67401732) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 2-benzyl-4-ethenyl-3-methyl-1H-imidazol-3-ium chloride.

Molecular Properties

Compound Name2-benzyl-4-ethenyl-3-methyl-1H-imidazol-3-ium chloride
PubChem CID67401732
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name2-benzyl-4-ethenyl-3-methyl-1H-imidazol-3-ium chloride
SMILESC=Cc1c[nH]c(Cc2ccccc2)[n+]1C.[Cl-]
InChIInChI=1S/C13H14N2.ClH/c1-3-12-10-14-13(15(12)2)9-11-7-5-4-6-8-11;/h3-8,10H,1,9H2,2H3;1H
InChIKeyXENGIOAMBNVMQU-UHFFFAOYSA-N
XLogP-0.92
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 5-0.92
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 2-benzyl-4-ethenyl-3-methyl-1H-imidazol-3-ium chloride?
The IUPAC name of 2-benzyl-4-ethenyl-3-methyl-1H-imidazol-3-ium chloride (CID 67401732) is 2-benzyl-4-ethenyl-3-methyl-1H-imidazol-3-ium chloride.
What is the SMILES notation for 2-benzyl-4-ethenyl-3-methyl-1H-imidazol-3-ium chloride?
The canonical SMILES for 2-benzyl-4-ethenyl-3-methyl-1H-imidazol-3-ium chloride is C=Cc1c[nH]c(Cc2ccccc2)[n+]1C.[Cl-].
What is the InChIKey of 2-benzyl-4-ethenyl-3-methyl-1H-imidazol-3-ium chloride?
The InChIKey is XENGIOAMBNVMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2.ClH/c1-3-12-10-14-13(15(12)2)9-11-7-5-4-6-8-11;/h3-8,10H,1,9H2,2H3;1H.
What are the key properties of 2-benzyl-4-ethenyl-3-methyl-1H-imidazol-3-ium chloride?
2-benzyl-4-ethenyl-3-methyl-1H-imidazol-3-ium chloride has a molecular weight of 234.73 g/mol, XLogP of -0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-ethenyl-3-methyl-1H-imidazol-3-ium chloride is sourced from PubChem (CID 67401732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).