1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid

C28H31N2O2S2+ — CID 56599814

IUPAC1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
SMILESCCN1C(c2ccccc2)=[N+](CC)C(c2ccc(SC)cc2)C1(C(=O)O)c1ccc(SC)cc1
InChIInChI=1S/C28H30N2O2S2/c1-5-29-25(20-12-16-23(33-3)17-13-20)28(27(31)32,22-14-18-24(34-4)19-15-22)30(6-2)26(29)21-10-8-7-9-11-21/h7-19,25H,5-6H2,1-4H3/p+1
InChIKeyGZMCGGKKQMSGQL-UHFFFAOYSA-O
MW491.70 g/mol
LogP5.97
Rot. Bonds8

About 1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid

1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid (PubChem CID 56599814) has the molecular formula C28H31N2O2S2+ and a molecular weight of 491.70 g/mol. Its IUPAC name is 1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid.

Molecular Properties

Compound Name1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
PubChem CID56599814
Molecular FormulaC28H31N2O2S2+
Molecular Weight491.70 g/mol
Exact Mass491.18
IUPAC Name1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
SMILESCCN1C(c2ccccc2)=[N+](CC)C(c2ccc(SC)cc2)C1(C(=O)O)c1ccc(SC)cc1
InChIInChI=1S/C28H30N2O2S2/c1-5-29-25(20-12-16-23(33-3)17-13-20)28(27(31)32,22-14-18-24(34-4)19-15-22)30(6-2)26(29)21-10-8-7-9-11-21/h7-19,25H,5-6H2,1-4H3/p+1
InChIKeyGZMCGGKKQMSGQL-UHFFFAOYSA-O
XLogP5.97
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.70
LogP ≤ 55.97
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

(4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylic acid;hydrochloride
CID 11669972
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
(4S,5S)-3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylic acid
CID 57675504
1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylate
CID 50941988
3-benzyl-1-ethyl-5-(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 50942273
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-benzyl-2,4-diphenyl-5-propan-2-yl-4H-imidazole-5-carboxylic acid
CID 135002299
(4S,5S)-3-benzyl-2,4-diphenyl-5-propan-2-yl-4H-imidazole-5-carboxylic acid
CID 135002304
(4S,5R)-3-benzyl-5-methyl-2,4-diphenyl-4H-imidazole-5-carboxylic acid
CID 135002305

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid?
The IUPAC name of 1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid (CID 56599814) is 1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid.
What is the SMILES notation for 1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid?
The canonical SMILES for 1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid is CCN1C(c2ccccc2)=[N+](CC)C(c2ccc(SC)cc2)C1(C(=O)O)c1ccc(SC)cc1.
What is the InChIKey of 1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid?
The InChIKey is GZMCGGKKQMSGQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30N2O2S2/c1-5-29-25(20-12-16-23(33-3)17-13-20)28(27(31)32,22-14-18-24(34-4)19-15-22)30(6-2)26(29)21-10-8-7-9-11-21/h7-19,25H,5-6H2,1-4H3/p+1.
What are the key properties of 1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid?
1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid has a molecular weight of 491.70 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid is sourced from PubChem (CID 56599814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).