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

C31H29N2O3S+ — CID 50942272

IUPAC1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylic acid
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/p+1
InChIKeySQQZWQVKTHBESC-UHFFFAOYSA-O
MW509.65 g/mol
LogP5.88
Rot. Bonds8

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

1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylic acid (PubChem CID 50942272) has the molecular formula C31H29N2O3S+ and a molecular weight of 509.65 g/mol. Its IUPAC name is 1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylic acid
PubChem CID50942272
Molecular FormulaC31H29N2O3S+
Molecular Weight509.65 g/mol
Exact Mass509.19
IUPAC Name1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylic acid
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/p+1
InChIKeySQQZWQVKTHBESC-UHFFFAOYSA-O
XLogP5.88
TPSA52.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylate
CID 50942271
1-benzyl-4-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 50942076
5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 50942276

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylic acid?
The IUPAC name of 1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylic acid (CID 50942272) is 1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylic acid?
The canonical SMILES for 1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylic acid 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-carboxylic acid?
The InChIKey is SQQZWQVKTHBESC-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylic acid?
1-benzyl-3-(4-methoxyphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-1-ium-5-carboxylic acid has a molecular weight of 509.65 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-carboxylic acid is sourced from PubChem (CID 50942272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).