3-benzyl-1-ethyl-5-(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate

C26H26N2O2 — CID 50942273

IUPAC3-benzyl-1-ethyl-5-(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
SMILESCCN1C(c2ccccc2)=[N+](Cc2ccccc2)CC1(C(=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C26H26N2O2/c1-3-28-24(22-12-8-5-9-13-22)27(18-21-10-6-4-7-11-21)19-26(28,25(29)30)23-16-14-20(2)15-17-23/h4-17H,3,18-19H2,1-2H3
InChIKeyJSYYDMBNOFIXHH-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.94
Rot. Bonds6

About 3-benzyl-1-ethyl-5-(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate

3-benzyl-1-ethyl-5-(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate (PubChem CID 50942273) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-benzyl-1-ethyl-5-(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate.

Molecular Properties

Compound Name3-benzyl-1-ethyl-5-(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
PubChem CID50942273
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name3-benzyl-1-ethyl-5-(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
SMILESCCN1C(c2ccccc2)=[N+](Cc2ccccc2)CC1(C(=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C26H26N2O2/c1-3-28-24(22-12-8-5-9-13-22)27(18-21-10-6-4-7-11-21)19-26(28,25(29)30)23-16-14-20(2)15-17-23/h4-17H,3,18-19H2,1-2H3
InChIKeyJSYYDMBNOFIXHH-UHFFFAOYSA-N
XLogP2.94
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4R*,5R*)-1-Benzyl-2,4,5-triphenyl-4,5-dihydro-1H-imidazole-4-carboxylic acid ethyl ester
CID 25210570
ethyl (4S,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25231810
(4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride
CID 11669972
ethyl (4R,5R)-3-benzyl-4-(4-fluorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 44591590
ethyl (4R,5R)-3-benzyl-2,5-diphenyl-4-[4-(trifluoromethyl)phenyl]-4H-imidazole-5-carboxylate
CID 44591606
ethyl 3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25261861
methyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25231639
methyl (4R,5R)-3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylate
CID 44591521
methyl (4R,5R)-3-benzyl-2,4-diphenyl-5-propan-2-yl-4H-imidazole-5-carboxylate
CID 44591522
methyl (4R,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylate
CID 44591523
propyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591542
propan-2-yl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591543

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-ethyl-5-(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
The IUPAC name of 3-benzyl-1-ethyl-5-(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate (CID 50942273) is 3-benzyl-1-ethyl-5-(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate.
What is the SMILES notation for 3-benzyl-1-ethyl-5-(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
The canonical SMILES for 3-benzyl-1-ethyl-5-(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate is CCN1C(c2ccccc2)=[N+](Cc2ccccc2)CC1(C(=O)[O-])c1ccc(C)cc1.
What is the InChIKey of 3-benzyl-1-ethyl-5-(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
The InChIKey is JSYYDMBNOFIXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-3-28-24(22-12-8-5-9-13-22)27(18-21-10-6-4-7-11-21)19-26(28,25(29)30)23-16-14-20(2)15-17-23/h4-17H,3,18-19H2,1-2H3.
What are the key properties of 3-benzyl-1-ethyl-5-(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
3-benzyl-1-ethyl-5-(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-ethyl-5-(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate is sourced from PubChem (CID 50942273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).