3-ethyl-2-phenyl-1H-imidazol-3-ium

C11H13N2+ — CID 15865415

IUPAC3-ethyl-2-phenyl-1H-imidazol-3-ium
SMILESCC[n+]1cc[nH]c1-c1ccccc1
InChIInChI=1S/C11H12N2/c1-2-13-9-8-12-11(13)10-6-4-3-5-7-10/h3-9H,2H2,1H3/p+1
InChIKeyMGKYTHGPWULLHG-UHFFFAOYSA-O
MW173.24 g/mol
LogP1.99
Rot. Bonds2

About 3-ethyl-2-phenyl-1H-imidazol-3-ium

3-ethyl-2-phenyl-1H-imidazol-3-ium (PubChem CID 15865415) has the molecular formula C11H13N2+ and a molecular weight of 173.24 g/mol. Its IUPAC name is 3-ethyl-2-phenyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-ethyl-2-phenyl-1H-imidazol-3-ium
PubChem CID15865415
Molecular FormulaC11H13N2+
Molecular Weight173.24 g/mol
Exact Mass173.11
IUPAC Name3-ethyl-2-phenyl-1H-imidazol-3-ium
SMILESCC[n+]1cc[nH]c1-c1ccccc1
InChIInChI=1S/C11H12N2/c1-2-13-9-8-12-11(13)10-6-4-3-5-7-10/h3-9H,2H2,1H3/p+1
InChIKeyMGKYTHGPWULLHG-UHFFFAOYSA-O
XLogP1.99
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 51.99
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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Related Compounds

benzene-1,2,3,4,5,6-hexacarboxylate;hexakis(3-ethyl-2-phenyl-1H-imidazol-3-ium)
CID 141137679
3-benzyl-2-phenyl-1H-imidazol-3-ium
CID 139534668
3-benzyl-2-phenyl-1H-imidazol-3-ium;hydrochloride
CID 172758395
3-butyl-2-phenyl-1H-imidazol-3-ium acetate
CID 161168434
3-(2-phenyl-1H-imidazol-3-ium-3-yl)propanoate
CID 3402114
2,3-diphenyl-1H-imidazol-3-ium tetrafluoroborate
CID 23126920
2-(4-bromophenyl)-3-heptyl-1H-imidazol-3-ium
CID 68631413
3-butyl-2-(4-ethoxyphenyl)-1H-imidazol-3-ium
CID 68630279
3-[2,6-di(propan-2-yl)phenyl]-2-phenyl-1H-imidazol-3-ium
CID 140866251
(3-ethyl-1H-imidazol-3-ium-2-yl)-naphthalen-1-yldiazene
CID 136799598
2-(4-ethylphenyl)-3-methyl-1H-imidazol-3-ium iodide
CID 71246440
iodanium 3-benzyl-2-methyl-1H-imidazol-3-ium
CID 172721965

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-phenyl-1H-imidazol-3-ium?
The IUPAC name of 3-ethyl-2-phenyl-1H-imidazol-3-ium (CID 15865415) is 3-ethyl-2-phenyl-1H-imidazol-3-ium.
What is the SMILES notation for 3-ethyl-2-phenyl-1H-imidazol-3-ium?
The canonical SMILES for 3-ethyl-2-phenyl-1H-imidazol-3-ium is CC[n+]1cc[nH]c1-c1ccccc1.
What is the InChIKey of 3-ethyl-2-phenyl-1H-imidazol-3-ium?
The InChIKey is MGKYTHGPWULLHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12N2/c1-2-13-9-8-12-11(13)10-6-4-3-5-7-10/h3-9H,2H2,1H3/p+1.
What are the key properties of 3-ethyl-2-phenyl-1H-imidazol-3-ium?
3-ethyl-2-phenyl-1H-imidazol-3-ium has a molecular weight of 173.24 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-phenyl-1H-imidazol-3-ium is sourced from PubChem (CID 15865415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).