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

C33H30N2O2S — CID 50941988

IUPAC1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylate
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
InChIKeyJSBFHEZJJYMIEE-UHFFFAOYSA-N
MW518.68 g/mol
LogP5.26
Rot. Bonds9

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

1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylate (PubChem CID 50941988) has the molecular formula C33H30N2O2S and a molecular weight of 518.68 g/mol. Its IUPAC name is 1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylate.

Molecular Properties

Compound Name1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylate
PubChem CID50941988
Molecular FormulaC33H30N2O2S
Molecular Weight518.68 g/mol
Exact Mass518.20
IUPAC Name1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylate
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
InChIKeyJSBFHEZJJYMIEE-UHFFFAOYSA-N
XLogP5.26
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4R*,5R*)-1-Benzyl-2,4,5-triphenyl-4,5-dihydro-1H-imidazole-4-carboxylic acid ethyl ester
CID 25210570
ethyl (4S,5S)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25231810
(4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride
CID 11669972
ethyl 3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25261861
methyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25231639
propyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591542
propan-2-yl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591543
ethyl (4R,5R)-3-[(4-methylphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591609
ethyl (4R,5R)-3-(4-methylphenyl)sulfonyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591678
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

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-carboxylate?
The IUPAC name of 1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylate (CID 50941988) is 1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylate.
What is the SMILES notation for 1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylate?
The canonical SMILES for 1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylate 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-carboxylate?
The InChIKey is JSBFHEZJJYMIEE-UHFFFAOYSA-N. 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.
What are the key properties of 1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylate?
1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylate has a molecular weight of 518.68 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 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-carboxylate is sourced from PubChem (CID 50941988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).