1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylate

C31H28N2O3S — CID 50942271

IUPAC1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylate
SMILESCOc1ccc(N2CC(C(=O)[O-])(c3ccc(SC)cc3)[N+](Cc3ccccc3)=C2c2ccccc2)cc1
InChIInChI=1S/C31H28N2O3S/c1-36-27-17-15-26(16-18-27)32-22-31(30(34)35,25-13-19-28(37-2)20-14-25)33(21-23-9-5-3-6-10-23)29(32)24-11-7-4-8-12-24/h3-20H,21-22H2,1-2H3
InChIKeySQQZWQVKTHBESC-UHFFFAOYSA-N
MW508.64 g/mol
LogP4.54
Rot. Bonds8

About 1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylate

1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylate (PubChem CID 50942271) has the molecular formula C31H28N2O3S and a molecular weight of 508.64 g/mol. Its IUPAC name is 1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylate.

Molecular Properties

Compound Name1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylate
PubChem CID50942271
Molecular FormulaC31H28N2O3S
Molecular Weight508.64 g/mol
Exact Mass508.18
IUPAC Name1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylate
SMILESCOc1ccc(N2CC(C(=O)[O-])(c3ccc(SC)cc3)[N+](Cc3ccccc3)=C2c2ccccc2)cc1
InChIInChI=1S/C31H28N2O3S/c1-36-27-17-15-26(16-18-27)32-22-31(30(34)35,25-13-19-28(37-2)20-14-25)33(21-23-9-5-3-6-10-23)29(32)24-11-7-4-8-12-24/h3-20H,21-22H2,1-2H3
InChIKeySQQZWQVKTHBESC-UHFFFAOYSA-N
XLogP4.54
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 50942075
5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 50942275
1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylic acid
CID 50942272

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylate?
The IUPAC name of 1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylate (CID 50942271) is 1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylate.
What is the SMILES notation for 1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylate?
The canonical SMILES for 1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylate is COc1ccc(N2CC(C(=O)[O-])(c3ccc(SC)cc3)[N+](Cc3ccccc3)=C2c2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylate?
The InChIKey is SQQZWQVKTHBESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O3S/c1-36-27-17-15-26(16-18-27)32-22-31(30(34)35,25-13-19-28(37-2)20-14-25)33(21-23-9-5-3-6-10-23)29(32)24-11-7-4-8-12-24/h3-20H,21-22H2,1-2H3.
What are the key properties of 1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylate?
1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylate has a molecular weight of 508.64 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylate is sourced from PubChem (CID 50942271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).