2-benzyl-1-ethyl-3-methylimidazol-3-ium

C13H17N2+ — CID 87806107

IUPAC2-benzyl-1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1Cc1ccccc1
InChIInChI=1S/C13H17N2/c1-3-15-10-9-14(2)13(15)11-12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3/q+1
InChIKeyHKOKHEREVQJKQG-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.92
Rot. Bonds3

About 2-benzyl-1-ethyl-3-methylimidazol-3-ium

2-benzyl-1-ethyl-3-methylimidazol-3-ium (PubChem CID 87806107) has the molecular formula C13H17N2+ and a molecular weight of 201.29 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-methylimidazol-3-ium
PubChem CID87806107
Molecular FormulaC13H17N2+
Molecular Weight201.29 g/mol
Exact Mass201.14
IUPAC Name2-benzyl-1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1Cc1ccccc1
InChIInChI=1S/C13H17N2/c1-3-15-10-9-14(2)13(15)11-12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3/q+1
InChIKeyHKOKHEREVQJKQG-UHFFFAOYSA-N
XLogP1.92
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
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 2-benzyl-1-ethyl-3-methylimidazol-3-ium?
The IUPAC name of 2-benzyl-1-ethyl-3-methylimidazol-3-ium (CID 87806107) is 2-benzyl-1-ethyl-3-methylimidazol-3-ium.
What is the SMILES notation for 2-benzyl-1-ethyl-3-methylimidazol-3-ium?
The canonical SMILES for 2-benzyl-1-ethyl-3-methylimidazol-3-ium is CCn1cc[n+](C)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-ethyl-3-methylimidazol-3-ium?
The InChIKey is HKOKHEREVQJKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2/c1-3-15-10-9-14(2)13(15)11-12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3/q+1.
What are the key properties of 2-benzyl-1-ethyl-3-methylimidazol-3-ium?
2-benzyl-1-ethyl-3-methylimidazol-3-ium has a molecular weight of 201.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-methylimidazol-3-ium is sourced from PubChem (CID 87806107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).