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

C28H30N2O2S2 — CID 56599813

IUPAC1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
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
InChIKeyGZMCGGKKQMSGQL-UHFFFAOYSA-N
MW490.69 g/mol
LogP4.63
Rot. Bonds8

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

1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate (PubChem CID 56599813) has the molecular formula C28H30N2O2S2 and a molecular weight of 490.69 g/mol. Its IUPAC name is 1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate.

Molecular Properties

Compound Name1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
PubChem CID56599813
Molecular FormulaC28H30N2O2S2
Molecular Weight490.69 g/mol
Exact Mass490.17
IUPAC Name1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
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
InChIKeyGZMCGGKKQMSGQL-UHFFFAOYSA-N
XLogP4.63
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.69
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
The IUPAC name of 1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate (CID 56599813) is 1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate.
What is the SMILES notation for 1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
The canonical SMILES for 1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate 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-carboxylate?
The InChIKey is GZMCGGKKQMSGQL-UHFFFAOYSA-N. 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.
What are the key properties of 1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate?
1,3-diethyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate has a molecular weight of 490.69 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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-carboxylate is sourced from PubChem (CID 56599813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).