2-benzyl-3-prop-2-enyl-1H-imidazol-3-ium

C13H15N2+ — CID 67517895

IUPAC2-benzyl-3-prop-2-enyl-1H-imidazol-3-ium
SMILESC=CC[n+]1cc[nH]c1Cc1ccccc1
InChIInChI=1S/C13H14N2/c1-2-9-15-10-8-14-13(15)11-12-6-4-3-5-7-12/h2-8,10H,1,9,11H2/p+1
InChIKeyHXLLVVMQFPSGLA-UHFFFAOYSA-O
MW199.28 g/mol
LogP2.08
Rot. Bonds4

About 2-benzyl-3-prop-2-enyl-1H-imidazol-3-ium

2-benzyl-3-prop-2-enyl-1H-imidazol-3-ium (PubChem CID 67517895) has the molecular formula C13H15N2+ and a molecular weight of 199.28 g/mol. Its IUPAC name is 2-benzyl-3-prop-2-enyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-benzyl-3-prop-2-enyl-1H-imidazol-3-ium
PubChem CID67517895
Molecular FormulaC13H15N2+
Molecular Weight199.28 g/mol
Exact Mass199.12
IUPAC Name2-benzyl-3-prop-2-enyl-1H-imidazol-3-ium
SMILESC=CC[n+]1cc[nH]c1Cc1ccccc1
InChIInChI=1S/C13H14N2/c1-2-9-15-10-8-14-13(15)11-12-6-4-3-5-7-12/h2-8,10H,1,9,11H2/p+1
InChIKeyHXLLVVMQFPSGLA-UHFFFAOYSA-O
XLogP2.08
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-prop-2-enyl-1H-imidazol-3-ium?
The IUPAC name of 2-benzyl-3-prop-2-enyl-1H-imidazol-3-ium (CID 67517895) is 2-benzyl-3-prop-2-enyl-1H-imidazol-3-ium.
What is the SMILES notation for 2-benzyl-3-prop-2-enyl-1H-imidazol-3-ium?
The canonical SMILES for 2-benzyl-3-prop-2-enyl-1H-imidazol-3-ium is C=CC[n+]1cc[nH]c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-prop-2-enyl-1H-imidazol-3-ium?
The InChIKey is HXLLVVMQFPSGLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14N2/c1-2-9-15-10-8-14-13(15)11-12-6-4-3-5-7-12/h2-8,10H,1,9,11H2/p+1.
What are the key properties of 2-benzyl-3-prop-2-enyl-1H-imidazol-3-ium?
2-benzyl-3-prop-2-enyl-1H-imidazol-3-ium has a molecular weight of 199.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-prop-2-enyl-1H-imidazol-3-ium is sourced from PubChem (CID 67517895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).