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

C36H33N2O2S+ — CID 50941891

IUPAC(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylic acid
SMILESCc1ccc([C@H]2[N+](Cc3ccccc3)=C(c3cccs3)N(Cc3ccccc3)[C@]2(C(=O)O)c2ccc(C)cc2)cc1
InChIInChI=1S/C36H32N2O2S/c1-26-15-19-30(20-16-26)33-36(35(39)40,31-21-17-27(2)18-22-31)38(25-29-12-7-4-8-13-29)34(32-14-9-23-41-32)37(33)24-28-10-5-3-6-11-28/h3-23,33H,24-25H2,1-2H3/p+1/t33-,36-/m1/s1
InChIKeySANBYDWAALOICF-YYFXGUOYSA-O
MW557.74 g/mol
LogP7.56
Rot. Bonds8

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

(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylic acid (PubChem CID 50941891) has the molecular formula C36H33N2O2S+ and a molecular weight of 557.74 g/mol. Its IUPAC name is (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylic acid.

Molecular Properties

Compound Name(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylic acid
PubChem CID50941891
Molecular FormulaC36H33N2O2S+
Molecular Weight557.74 g/mol
Exact Mass557.23
IUPAC Name(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylic acid
SMILESCc1ccc([C@H]2[N+](Cc3ccccc3)=C(c3cccs3)N(Cc3ccccc3)[C@]2(C(=O)O)c2ccc(C)cc2)cc1
InChIInChI=1S/C36H32N2O2S/c1-26-15-19-30(20-16-26)33-36(35(39)40,31-21-17-27(2)18-22-31)38(25-29-12-7-4-8-13-29)34(32-14-9-23-41-32)37(33)24-28-10-5-3-6-11-28/h3-23,33H,24-25H2,1-2H3/p+1/t33-,36-/m1/s1
InChIKeySANBYDWAALOICF-YYFXGUOYSA-O
XLogP7.56
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R,5R)-3-benzyl-4-(4-methylsulfanylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 71761864
1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylate
CID 50941988
2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylate
CID 50942168
1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 75587050
1,3-dibenzyl-4-(4-methylphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 135002748
(2S)-2-[methyl-[[4-[3-(3-octylthiophen-2-yl)phenyl]phenyl]methyl]amino]-2-phenylacetic acid
CID 171554077
1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 11398745
(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 50941791
(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 50941888
(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 50941889
(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylate
CID 50941890
1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylic acid
CID 50941989

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylic acid?
The IUPAC name of (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylic acid (CID 50941891) is (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylic acid.
What is the SMILES notation for (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylic acid?
The canonical SMILES for (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylic acid is Cc1ccc([C@H]2[N+](Cc3ccccc3)=C(c3cccs3)N(Cc3ccccc3)[C@]2(C(=O)O)c2ccc(C)cc2)cc1.
What is the InChIKey of (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylic acid?
The InChIKey is SANBYDWAALOICF-YYFXGUOYSA-O. The full InChI is InChI=1S/C36H32N2O2S/c1-26-15-19-30(20-16-26)33-36(35(39)40,31-21-17-27(2)18-22-31)38(25-29-12-7-4-8-13-29)34(32-14-9-23-41-32)37(33)24-28-10-5-3-6-11-28/h3-23,33H,24-25H2,1-2H3/p+1/t33-,36-/m1/s1.
What are the key properties of (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylic acid?
(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylic acid has a molecular weight of 557.74 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 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-methylphenyl)-2-thiophen-2-yl-4H-imidazol-3-ium-5-carboxylic acid is sourced from PubChem (CID 50941891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).