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

C39H36N2O3 — CID 24786904

IUPAC1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
SMILESCOc1ccc(C2=[N+](Cc3ccccc3)C(c3ccc(C)cc3)C(C(=O)[O-])(c3ccc(C)cc3)N2Cc2ccccc2)cc1
InChIInChI=1S/C39H36N2O3/c1-28-14-18-32(19-15-28)36-39(38(42)43,34-22-16-29(2)17-23-34)41(27-31-12-8-5-9-13-31)37(33-20-24-35(44-3)25-21-33)40(36)26-30-10-6-4-7-11-30/h4-25,36H,26-27H2,1-3H3
InChIKeyCEWBFLMJKNXVTP-UHFFFAOYSA-N
MW580.73 g/mol
LogP6.17
Rot. Bonds9

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

1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate (PubChem CID 24786904) has the molecular formula C39H36N2O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is 1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate.

Molecular Properties

Compound Name1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
PubChem CID24786904
Molecular FormulaC39H36N2O3
Molecular Weight580.73 g/mol
Exact Mass580.27
IUPAC Name1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
SMILESCOc1ccc(C2=[N+](Cc3ccccc3)C(c3ccc(C)cc3)C(C(=O)[O-])(c3ccc(C)cc3)N2Cc2ccccc2)cc1
InChIInChI=1S/C39H36N2O3/c1-28-14-18-32(19-15-28)36-39(38(42)43,34-22-16-29(2)17-23-34)41(27-31-12-8-5-9-13-31)37(33-20-24-35(44-3)25-21-33)40(36)26-30-10-6-4-7-11-30/h4-25,36H,26-27H2,1-3H3
InChIKeyCEWBFLMJKNXVTP-UHFFFAOYSA-N
XLogP6.17
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

rac-ethyl (4R,5R)-5-(4-aminophenyl)-1-benzyl-2-(4-methoxyphenyl)-4-phenyl-4,5-dihydro-1H-imidazole-4-carboxylate
CID 71762341
ethyl (4R,5R)-3-benzyl-4-[4-(diaminomethylideneamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 71762344
rel-Ethyl (4R,5R)-1-benzyl-5-(4-(benzylamino)phenyl)-2-(4-methoxyphenyl)-4-phenyl-4,5-dihydro-1H-imidazole-4-carboxylate
CID 71762768
ethyl (4R,5R)-3-benzyl-4-[4-(cyclohexylmethylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 71762983
ethyl (4R,5R)-3-benzyl-4-(4-methoxyphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 44591589
ethyl (4R,5R)-3-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591608
ethyl (4R,5R)-3-benzyl-2-(4-methoxyphenyl)-4,5-diphenyl-4H-imidazole-5-carboxylate
CID 71762098
ethyl (4R,5R)-3-benzyl-4-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 71762099
ethyl (4R,5R)-3-benzyl-4-(4-carbamoylphenyl)-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 71762100
ethyl (4S,5S)-3-benzyl-4-[4-(benzylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 134817228
5,5-Bis(4-fluorophenyl)-2-(4-methoxyphenyl)-3-[3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]imidazol-4-one
CID 142917636
4-(1,3-benzodioxol-5-yl)-1-benzyl-3-ethyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 50941990

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate?
The IUPAC name of 1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate (CID 24786904) is 1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate.
What is the SMILES notation for 1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate?
The canonical SMILES for 1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate is COc1ccc(C2=[N+](Cc3ccccc3)C(c3ccc(C)cc3)C(C(=O)[O-])(c3ccc(C)cc3)N2Cc2ccccc2)cc1.
What is the InChIKey of 1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate?
The InChIKey is CEWBFLMJKNXVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O3/c1-28-14-18-32(19-15-28)36-39(38(42)43,34-22-16-29(2)17-23-34)41(27-31-12-8-5-9-13-31)37(33-20-24-35(44-3)25-21-33)40(36)26-30-10-6-4-7-11-30/h4-25,36H,26-27H2,1-3H3.
What are the key properties of 1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate?
1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate has a molecular weight of 580.73 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate is sourced from PubChem (CID 24786904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).