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

C36H28Cl2N2O2 — CID 50941792

IUPAC(4R,5R)-1,3-dibenzyl-4,5-bis(4-chlorophenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
SMILESO=C([O-])[C@@]1(c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)[N+](Cc2ccccc2)=C(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C36H28Cl2N2O2/c37-31-20-16-28(17-21-31)33-36(35(41)42,30-18-22-32(38)23-19-30)40(25-27-12-6-2-7-13-27)34(29-14-8-3-9-15-29)39(33)24-26-10-4-1-5-11-26/h1-23,33H,24-25H2/t33-,36-/m1/s1
InChIKeyOJVFWDMFFHJKGT-YYFXGUOYSA-N
MW591.54 g/mol
LogP6.86
Rot. Bonds8

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

(4R,5R)-1,3-dibenzyl-4,5-bis(4-chlorophenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate (PubChem CID 50941792) has the molecular formula C36H28Cl2N2O2 and a molecular weight of 591.54 g/mol. Its IUPAC name is (4R,5R)-1,3-dibenzyl-4,5-bis(4-chlorophenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate.

Molecular Properties

Compound Name(4R,5R)-1,3-dibenzyl-4,5-bis(4-chlorophenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
PubChem CID50941792
Molecular FormulaC36H28Cl2N2O2
Molecular Weight591.54 g/mol
Exact Mass590.15
IUPAC Name(4R,5R)-1,3-dibenzyl-4,5-bis(4-chlorophenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
SMILESO=C([O-])[C@@]1(c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)[N+](Cc2ccccc2)=C(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C36H28Cl2N2O2/c37-31-20-16-28(17-21-31)33-36(35(41)42,30-18-22-32(38)23-19-30)40(25-27-12-6-2-7-13-27)34(29-14-8-3-9-15-29)39(33)24-26-10-4-1-5-11-26/h1-23,33H,24-25H2/t33-,36-/m1/s1
InChIKeyOJVFWDMFFHJKGT-YYFXGUOYSA-N
XLogP6.86
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.54
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride
CID 11669972
ethyl (4R,5R)-3-benzyl-4-(4-chlorophenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 42630201
methyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25231639
propyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591542
ethyl (4R,5R)-3-[(4-chlorophenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591620
(4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid
CID 11669973
1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 11398744
(4R,5R)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid chloride
CID 44563948
3-benzyl-1-ethyl-5-(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 50942273
1,3-dibenzyl-4,5-bis(4-chlorophenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 75587025
1,3-dibenzyl-2-methyl-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 101128793
1,3-dimethyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 101128795

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1,3-dibenzyl-4,5-bis(4-chlorophenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
The IUPAC name of (4R,5R)-1,3-dibenzyl-4,5-bis(4-chlorophenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate (CID 50941792) is (4R,5R)-1,3-dibenzyl-4,5-bis(4-chlorophenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate.
What is the SMILES notation for (4R,5R)-1,3-dibenzyl-4,5-bis(4-chlorophenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
The canonical SMILES for (4R,5R)-1,3-dibenzyl-4,5-bis(4-chlorophenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate is O=C([O-])[C@@]1(c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)[N+](Cc2ccccc2)=C(c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (4R,5R)-1,3-dibenzyl-4,5-bis(4-chlorophenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
The InChIKey is OJVFWDMFFHJKGT-YYFXGUOYSA-N. The full InChI is InChI=1S/C36H28Cl2N2O2/c37-31-20-16-28(17-21-31)33-36(35(41)42,30-18-22-32(38)23-19-30)40(25-27-12-6-2-7-13-27)34(29-14-8-3-9-15-29)39(33)24-26-10-4-1-5-11-26/h1-23,33H,24-25H2/t33-,36-/m1/s1.
What are the key properties of (4R,5R)-1,3-dibenzyl-4,5-bis(4-chlorophenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
(4R,5R)-1,3-dibenzyl-4,5-bis(4-chlorophenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate has a molecular weight of 591.54 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-1,3-dibenzyl-4,5-bis(4-chlorophenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate is sourced from PubChem (CID 50941792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).