1-benzyl-3-ethyl-4,5-bis(4-fluorophenyl)imidazol-1-ium

C24H21F2N2+ — CID 166514496

IUPAC1-benzyl-3-ethyl-4,5-bis(4-fluorophenyl)imidazol-1-ium
SMILESCCn1c[n+](Cc2ccccc2)c(-c2ccc(F)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C24H21F2N2/c1-2-27-17-28(16-18-6-4-3-5-7-18)24(20-10-14-22(26)15-11-20)23(27)19-8-12-21(25)13-9-19/h3-15,17H,2,16H2,1H3/q+1
InChIKeyGXSXCQUICYSFMT-UHFFFAOYSA-N
MW375.44 g/mol
LogP5.46
Rot. Bonds5

About 1-benzyl-3-ethyl-4,5-bis(4-fluorophenyl)imidazol-1-ium

1-benzyl-3-ethyl-4,5-bis(4-fluorophenyl)imidazol-1-ium (PubChem CID 166514496) has the molecular formula C24H21F2N2+ and a molecular weight of 375.44 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-4,5-bis(4-fluorophenyl)imidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-3-ethyl-4,5-bis(4-fluorophenyl)imidazol-1-ium
PubChem CID166514496
Molecular FormulaC24H21F2N2+
Molecular Weight375.44 g/mol
Exact Mass375.17
IUPAC Name1-benzyl-3-ethyl-4,5-bis(4-fluorophenyl)imidazol-1-ium
SMILESCCn1c[n+](Cc2ccccc2)c(-c2ccc(F)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C24H21F2N2/c1-2-27-17-28(16-18-6-4-3-5-7-18)24(20-10-14-22(26)15-11-20)23(27)19-8-12-21(25)13-9-19/h3-15,17H,2,16H2,1H3/q+1
InChIKeyGXSXCQUICYSFMT-UHFFFAOYSA-N
XLogP5.46
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.44
LogP ≤ 55.46
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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Related Compounds

4,5-bis(4-chlorophenyl)-1,3-bis[(4-methylphenyl)methyl]imidazol-1-ium
CID 102529050
2-(3-benzyl-4,5-diphenylimidazol-3-ium-1-yl)-1H-benzimidazole
CID 163592721
1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide
CID 139239235
1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium
CID 102220583
1-ethyl-2-(4-fluorophenyl)pyrrole
CID 142784828
1-ethyl-4,5-bis(4-fluorophenyl)imidazole
CID 56925474
4,5-bis(4-fluorophenyl)-1,3-diphenylimidazol-1-ium
CID 25068459
1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride
CID 10640212
1,3-dibenzylbenzimidazol-3-ium chloride
CID 2933784
1-ethyl-4-(4-fluorophenyl)benzene
CID 21432911
1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium
CID 5163464
1-benzyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-ium
CID 5139962

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-4,5-bis(4-fluorophenyl)imidazol-1-ium?
The IUPAC name of 1-benzyl-3-ethyl-4,5-bis(4-fluorophenyl)imidazol-1-ium (CID 166514496) is 1-benzyl-3-ethyl-4,5-bis(4-fluorophenyl)imidazol-1-ium.
What is the SMILES notation for 1-benzyl-3-ethyl-4,5-bis(4-fluorophenyl)imidazol-1-ium?
The canonical SMILES for 1-benzyl-3-ethyl-4,5-bis(4-fluorophenyl)imidazol-1-ium is CCn1c[n+](Cc2ccccc2)c(-c2ccc(F)cc2)c1-c1ccc(F)cc1.
What is the InChIKey of 1-benzyl-3-ethyl-4,5-bis(4-fluorophenyl)imidazol-1-ium?
The InChIKey is GXSXCQUICYSFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N2/c1-2-27-17-28(16-18-6-4-3-5-7-18)24(20-10-14-22(26)15-11-20)23(27)19-8-12-21(25)13-9-19/h3-15,17H,2,16H2,1H3/q+1.
What are the key properties of 1-benzyl-3-ethyl-4,5-bis(4-fluorophenyl)imidazol-1-ium?
1-benzyl-3-ethyl-4,5-bis(4-fluorophenyl)imidazol-1-ium has a molecular weight of 375.44 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-4,5-bis(4-fluorophenyl)imidazol-1-ium is sourced from PubChem (CID 166514496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).