1-benzyl-3-(2-bicyclo[2.2.1]hept-5-enylmethyl)imidazol-1-ium

C18H21N2+ — CID 101233298

IUPAC1-benzyl-3-(2-bicyclo[2.2.1]hept-5-enylmethyl)imidazol-1-ium
SMILESC1=CC2CC1CC2Cn1cc[n+](Cc2ccccc2)c1
InChIInChI=1S/C18H21N2/c1-2-4-15(5-3-1)12-19-8-9-20(14-19)13-18-11-16-6-7-17(18)10-16/h1-9,14,16-18H,10-13H2/q+1
InChIKeyQUIXLVYRVRFZJZ-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.04
Rot. Bonds4

About 1-benzyl-3-(2-bicyclo[2.2.1]hept-5-enylmethyl)imidazol-1-ium

1-benzyl-3-(2-bicyclo[2.2.1]hept-5-enylmethyl)imidazol-1-ium (PubChem CID 101233298) has the molecular formula C18H21N2+ and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-benzyl-3-(2-bicyclo[2.2.1]hept-5-enylmethyl)imidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-3-(2-bicyclo[2.2.1]hept-5-enylmethyl)imidazol-1-ium
PubChem CID101233298
Molecular FormulaC18H21N2+
Molecular Weight265.38 g/mol
Exact Mass265.17
IUPAC Name1-benzyl-3-(2-bicyclo[2.2.1]hept-5-enylmethyl)imidazol-1-ium
SMILESC1=CC2CC1CC2Cn1cc[n+](Cc2ccccc2)c1
InChIInChI=1S/C18H21N2/c1-2-4-15(5-3-1)12-19-8-9-20(14-19)13-18-11-16-6-7-17(18)10-16/h1-9,14,16-18H,10-13H2/q+1
InChIKeyQUIXLVYRVRFZJZ-UHFFFAOYSA-N
XLogP3.04
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-benzyl-3-(2-bicyclo[2.2.1]hept-5-enylmethyl)imidazol-1-ium?
The IUPAC name of 1-benzyl-3-(2-bicyclo[2.2.1]hept-5-enylmethyl)imidazol-1-ium (CID 101233298) is 1-benzyl-3-(2-bicyclo[2.2.1]hept-5-enylmethyl)imidazol-1-ium.
What is the SMILES notation for 1-benzyl-3-(2-bicyclo[2.2.1]hept-5-enylmethyl)imidazol-1-ium?
The canonical SMILES for 1-benzyl-3-(2-bicyclo[2.2.1]hept-5-enylmethyl)imidazol-1-ium is C1=CC2CC1CC2Cn1cc[n+](Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-(2-bicyclo[2.2.1]hept-5-enylmethyl)imidazol-1-ium?
The InChIKey is QUIXLVYRVRFZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N2/c1-2-4-15(5-3-1)12-19-8-9-20(14-19)13-18-11-16-6-7-17(18)10-16/h1-9,14,16-18H,10-13H2/q+1.
What are the key properties of 1-benzyl-3-(2-bicyclo[2.2.1]hept-5-enylmethyl)imidazol-1-ium?
1-benzyl-3-(2-bicyclo[2.2.1]hept-5-enylmethyl)imidazol-1-ium has a molecular weight of 265.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-bicyclo[2.2.1]hept-5-enylmethyl)imidazol-1-ium is sourced from PubChem (CID 101233298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).