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

C38H35N2O2+ — CID 11398745

IUPAC1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
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/p+1
InChIKeyHJYKCMBINXZDAK-UHFFFAOYSA-O
MW551.71 g/mol
LogP7.50
Rot. Bonds8

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

1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid (PubChem CID 11398745) has the molecular formula C38H35N2O2+ and a molecular weight of 551.71 g/mol. Its IUPAC name is 1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
PubChem CID11398745
Molecular FormulaC38H35N2O2+
Molecular Weight551.71 g/mol
Exact Mass551.27
IUPAC Name1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
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/p+1
InChIKeyHJYKCMBINXZDAK-UHFFFAOYSA-O
XLogP7.50
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-carboxylic acid 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-carboxylic acid?
The IUPAC name of 1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid (CID 11398745) is 1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid.
What is the SMILES notation for 1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid?
The canonical SMILES for 1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid 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-carboxylic acid?
The InChIKey is HJYKCMBINXZDAK-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid?
1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid has a molecular weight of 551.71 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 2 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-carboxylic acid is sourced from PubChem (CID 11398745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).