1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium

C11H15N2+ — CID 22044317

IUPAC1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium
SMILESC[N+]1=CN(Cc2ccccc2)CC1
InChIInChI=1S/C11H15N2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3/q+1
InChIKeyLLIHLTPXLWDBGT-UHFFFAOYSA-N
MW175.25 g/mol
LogP1.17
Rot. Bonds2

About 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium

1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium (PubChem CID 22044317) has the molecular formula C11H15N2+ and a molecular weight of 175.25 g/mol. Its IUPAC name is 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium.

Molecular Properties

Compound Name1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium
PubChem CID22044317
Molecular FormulaC11H15N2+
Molecular Weight175.25 g/mol
Exact Mass175.12
IUPAC Name1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium
SMILESC[N+]1=CN(Cc2ccccc2)CC1
InChIInChI=1S/C11H15N2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3/q+1
InChIKeyLLIHLTPXLWDBGT-UHFFFAOYSA-N
XLogP1.17
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 51.17
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 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium?
The IUPAC name of 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium (CID 22044317) is 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium.
What is the SMILES notation for 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium?
The canonical SMILES for 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium is C[N+]1=CN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium?
The InChIKey is LLIHLTPXLWDBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3/q+1.
What are the key properties of 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium?
1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium has a molecular weight of 175.25 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium is sourced from PubChem (CID 22044317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).