3-benzyl-1H-imidazol-3-ium

C10H11N2+ — CID 11716006

IUPAC3-benzyl-1H-imidazol-3-ium
SMILESc1ccc(C[n+]2cc[nH]c2)cc1
InChIInChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2/p+1
InChIKeyKKKDZZRICRFGSD-UHFFFAOYSA-O
MW159.21 g/mol
LogP1.35
Rot. Bonds2

About 3-benzyl-1H-imidazol-3-ium

3-benzyl-1H-imidazol-3-ium (PubChem CID 11716006) has the molecular formula C10H11N2+ and a molecular weight of 159.21 g/mol. Its IUPAC name is 3-benzyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-benzyl-1H-imidazol-3-ium
PubChem CID11716006
Molecular FormulaC10H11N2+
Molecular Weight159.21 g/mol
Exact Mass159.09
IUPAC Name3-benzyl-1H-imidazol-3-ium
SMILESc1ccc(C[n+]2cc[nH]c2)cc1
InChIInChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2/p+1
InChIKeyKKKDZZRICRFGSD-UHFFFAOYSA-O
XLogP1.35
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 51.35
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 3-benzyl-1H-imidazol-3-ium?
The IUPAC name of 3-benzyl-1H-imidazol-3-ium (CID 11716006) is 3-benzyl-1H-imidazol-3-ium.
What is the SMILES notation for 3-benzyl-1H-imidazol-3-ium?
The canonical SMILES for 3-benzyl-1H-imidazol-3-ium is c1ccc(C[n+]2cc[nH]c2)cc1.
What is the InChIKey of 3-benzyl-1H-imidazol-3-ium?
The InChIKey is KKKDZZRICRFGSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2/p+1.
What are the key properties of 3-benzyl-1H-imidazol-3-ium?
3-benzyl-1H-imidazol-3-ium has a molecular weight of 159.21 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1H-imidazol-3-ium is sourced from PubChem (CID 11716006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).