1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid

C39H37N2O4S+ — CID 50942076

IUPAC1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
SMILESCOc1ccc(C[N+]2=C(c3ccccc3)N(Cc3ccccc3)C(C(=O)O)(c3ccc(SC)cc3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H36N2O4S/c1-44-33-20-14-29(15-21-33)26-40-36(30-16-22-34(45-2)23-17-30)39(38(42)43,32-18-24-35(46-3)25-19-32)41(27-28-10-6-4-7-11-28)37(40)31-12-8-5-9-13-31/h4-25,36H,26-27H2,1-3H3/p+1
InChIKeyRWOQMWHUWBNRHQ-UHFFFAOYSA-O
MW629.80 g/mol
LogP7.62
Rot. Bonds11

About 1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid

1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid (PubChem CID 50942076) has the molecular formula C39H37N2O4S+ and a molecular weight of 629.80 g/mol. Its IUPAC name is 1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
PubChem CID50942076
Molecular FormulaC39H37N2O4S+
Molecular Weight629.80 g/mol
Exact Mass629.25
IUPAC Name1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
SMILESCOc1ccc(C[N+]2=C(c3ccccc3)N(Cc3ccccc3)C(C(=O)O)(c3ccc(SC)cc3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H36N2O4S/c1-44-33-20-14-29(15-21-33)26-40-36(30-16-22-34(45-2)23-17-30)39(38(42)43,32-18-24-35(46-3)25-19-32)41(27-28-10-6-4-7-11-28)37(40)31-12-8-5-9-13-31/h4-25,36H,26-27H2,1-3H3/p+1
InChIKeyRWOQMWHUWBNRHQ-UHFFFAOYSA-O
XLogP7.62
TPSA62.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.80
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-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
1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 50942075
1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 50942081
(4S,5S)-3-benzyl-4-(4-methoxyphenyl)-5-methyl-2-phenyl-4H-imidazole-5-carboxylic acid
CID 11153829
(5S)-3-benzyl-4-(4-methoxyphenyl)-5-methyl-2-phenyl-4H-imidazole-5-carboxylic acid
CID 145855825
3-benzyl-4-(4-methoxyphenyl)-5-methyl-2-phenyl-4H-imidazole-5-carboxylic acid
CID 10453609
1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 24786904
1,3-dibenzyl-2-(4-methoxyphenyl)-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid
CID 24786905
3-benzyl-1-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylate
CID 50941255
3-benzyl-1-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 50941256

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid?
The IUPAC name of 1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid (CID 50942076) is 1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid?
The canonical SMILES for 1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid is COc1ccc(C[N+]2=C(c3ccccc3)N(Cc3ccccc3)C(C(=O)O)(c3ccc(SC)cc3)C2c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid?
The InChIKey is RWOQMWHUWBNRHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H36N2O4S/c1-44-33-20-14-29(15-21-33)26-40-36(30-16-22-34(45-2)23-17-30)39(38(42)43,32-18-24-35(46-3)25-19-32)41(27-28-10-6-4-7-11-28)37(40)31-12-8-5-9-13-31/h4-25,36H,26-27H2,1-3H3/p+1.
What are the key properties of 1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid?
1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid has a molecular weight of 629.80 g/mol, XLogP of 7.62, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid is sourced from PubChem (CID 50942076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).