1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate

C38H34N2O2 — CID 11398744

IUPAC1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
SMILESCc1ccc(C2[N+](Cc3ccccc3)=C(c3ccccc3)N(Cc3ccccc3)C2(C(=O)[O-])c2ccc(C)cc2)cc1
InChIInChI=1S/C38H34N2O2/c1-28-18-22-32(23-19-28)35-38(37(41)42,34-24-20-29(2)21-25-34)40(27-31-14-8-4-9-15-31)36(33-16-10-5-11-17-33)39(35)26-30-12-6-3-7-13-30/h3-25,35H,26-27H2,1-2H3
InChIKeyHJYKCMBINXZDAK-UHFFFAOYSA-N
MW550.70 g/mol
LogP6.17
Rot. Bonds8

About 1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate

1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate (PubChem CID 11398744) has the molecular formula C38H34N2O2 and a molecular weight of 550.70 g/mol. Its IUPAC name is 1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate.

Molecular Properties

Compound Name1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
PubChem CID11398744
Molecular FormulaC38H34N2O2
Molecular Weight550.70 g/mol
Exact Mass550.26
IUPAC Name1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
SMILESCc1ccc(C2[N+](Cc3ccccc3)=C(c3ccccc3)N(Cc3ccccc3)C2(C(=O)[O-])c2ccc(C)cc2)cc1
InChIInChI=1S/C38H34N2O2/c1-28-18-22-32(23-19-28)35-38(37(41)42,34-24-20-29(2)21-25-34)40(27-31-14-8-4-9-15-31)36(33-16-10-5-11-17-33)39(35)26-30-12-6-3-7-13-30/h3-25,35H,26-27H2,1-2H3
InChIKeyHJYKCMBINXZDAK-UHFFFAOYSA-N
XLogP6.17
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate with MolForge

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Launch Full Analysis

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
benzyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25231640
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

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
The IUPAC name of 1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate (CID 11398744) is 1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate.
What is the SMILES notation for 1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
The canonical SMILES for 1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate is Cc1ccc(C2[N+](Cc3ccccc3)=C(c3ccccc3)N(Cc3ccccc3)C2(C(=O)[O-])c2ccc(C)cc2)cc1.
What is the InChIKey of 1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
The InChIKey is HJYKCMBINXZDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O2/c1-28-18-22-32(23-19-28)35-38(37(41)42,34-24-20-29(2)21-25-34)40(27-31-14-8-4-9-15-31)36(33-16-10-5-11-17-33)39(35)26-30-12-6-3-7-13-30/h3-25,35H,26-27H2,1-2H3.
What are the key properties of 1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate has a molecular weight of 550.70 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate is sourced from PubChem (CID 11398744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).