1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylic acid

C33H31N2O2S+ — CID 50941989

IUPAC1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylic acid
SMILESC=CC[N+]1=C(c2ccccc2)N(Cc2ccccc2)C(C(=O)O)(c2ccc(SC)cc2)C1c1ccccc1
InChIInChI=1S/C33H30N2O2S/c1-3-23-34-30(26-15-9-5-10-16-26)33(32(36)37,28-19-21-29(38-2)22-20-28)35(24-25-13-7-4-8-14-25)31(34)27-17-11-6-12-18-27/h3-22,30H,1,23-24H2,2H3/p+1
InChIKeyJSBFHEZJJYMIEE-UHFFFAOYSA-O
MW519.69 g/mol
LogP6.59
Rot. Bonds9

About 1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylic acid

1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylic acid (PubChem CID 50941989) has the molecular formula C33H31N2O2S+ and a molecular weight of 519.69 g/mol. Its IUPAC name is 1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylic acid
PubChem CID50941989
Molecular FormulaC33H31N2O2S+
Molecular Weight519.69 g/mol
Exact Mass519.21
IUPAC Name1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylic acid
SMILESC=CC[N+]1=C(c2ccccc2)N(Cc2ccccc2)C(C(=O)O)(c2ccc(SC)cc2)C1c1ccccc1
InChIInChI=1S/C33H30N2O2S/c1-3-23-34-30(26-15-9-5-10-16-26)33(32(36)37,28-19-21-29(38-2)22-20-28)35(24-25-13-7-4-8-14-25)31(34)27-17-11-6-12-18-27/h3-22,30H,1,23-24H2,2H3/p+1
InChIKeyJSBFHEZJJYMIEE-UHFFFAOYSA-O
XLogP6.59
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride
CID 11669972
methyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25231639
ethyl (4R,5R)-3-benzyl-4-(4-methylsulfanylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 71761864
(4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid
CID 11669973
ethyl (4R,5R)-3-benzyl-4-(4-methylsulfonylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 71761865
1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 11398744
(4R,5R)-3-benzyl-2,4,5-triphenyl-1,4-dihydroimidazol-3-ium-5-carboxylic acid chloride
CID 44563948
1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylate
CID 50941988
1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 75587050
1,3-dimethyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 101128795
(4S,5R)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylic acid
CID 135002090
(4S,5S)-3,5-dibenzyl-2,4-diphenyl-4H-imidazole-5-carboxylic acid
CID 135002298

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylic acid?
The IUPAC name of 1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylic acid (CID 50941989) is 1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylic acid?
The canonical SMILES for 1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylic acid is C=CC[N+]1=C(c2ccccc2)N(Cc2ccccc2)C(C(=O)O)(c2ccc(SC)cc2)C1c1ccccc1.
What is the InChIKey of 1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylic acid?
The InChIKey is JSBFHEZJJYMIEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H30N2O2S/c1-3-23-34-30(26-15-9-5-10-16-26)33(32(36)37,28-19-21-29(38-2)22-20-28)35(24-25-13-7-4-8-14-25)31(34)27-17-11-6-12-18-27/h3-22,30H,1,23-24H2,2H3/p+1.
What are the key properties of 1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylic acid?
1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylic acid has a molecular weight of 519.69 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylic acid is sourced from PubChem (CID 50941989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).