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

C38H35N2O2+ — CID 50941791

IUPAC(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
SMILESCc1ccc([C@H]2[N+](Cc3ccccc3)=C(c3ccccc3)N(Cc3ccccc3)[C@]2(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/t35-,38-/m1/s1
InChIKeyHJYKCMBINXZDAK-FOYYQAIFSA-O
MW551.71 g/mol
LogP7.50
Rot. Bonds8

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

(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid (PubChem CID 50941791) has the molecular formula C38H35N2O2+ and a molecular weight of 551.71 g/mol. Its IUPAC name is (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid.

Molecular Properties

Compound Name(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
PubChem CID50941791
Molecular FormulaC38H35N2O2+
Molecular Weight551.71 g/mol
Exact Mass551.27
IUPAC Name(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
SMILESCc1ccc([C@H]2[N+](Cc3ccccc3)=C(c3ccccc3)N(Cc3ccccc3)[C@]2(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/t35-,38-/m1/s1
InChIKeyHJYKCMBINXZDAK-FOYYQAIFSA-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 (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid with MolForge

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Related Compounds

(4R,5R)-1,3-dibenzyl-4,5-bis(4-chlorophenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 50941792
1,3-bis(2-methoxyethyl)-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 101128798
1,3-dibenzyl-4-(furan-2-yl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 50942173
1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid
CID 50942082
2-benzyl-1-phenyl-3-thiophen-2-yl-6,10b-dihydro-5H-imidazo[5,1-a]isoquinolin-4-ium-1-carboxylic acid
CID 50942169
2-(4-benzylpiperazin-1-yl)-1-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93230001
(3S)-1-benzyl-3-hydroxy-5-(4-methylphenyl)-3-phenylpyrrol-2-one
CID 101480970
(2R)-1-benzyl-2-(4-methylphenyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 921271
2-[3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 23510007
(2S)-2-(4-ethylphenyl)-4-hydroxy-1-[(4-methylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 94072919
1-benzyl-2-(4-methylphenyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-ol bromide
CID 20994480
2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93228849

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid?
The IUPAC name of (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid (CID 50941791) is (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid.
What is the SMILES notation for (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid?
The canonical SMILES for (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid is Cc1ccc([C@H]2[N+](Cc3ccccc3)=C(c3ccccc3)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-phenyl-4H-imidazol-3-ium-5-carboxylic acid?
The InChIKey is HJYKCMBINXZDAK-FOYYQAIFSA-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/t35-,38-/m1/s1.
What are the key properties of (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid?
(4R,5R)-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 (4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid is sourced from PubChem (CID 50941791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).