dipotassium;2-butyl-5-methylsulfanyl-3-[[4-[2-[(C-oxido-N-propylcarbonimidoyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylate

C26H30K2N4O5S2 — CID 11585346

IUPACdipotassium;2-butyl-5-methylsulfanyl-3-[[4-[2-[(C-oxido-N-propylcarbonimidoyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N/C([O-])=N/CCC)cc1.[K+].[K+]
InChIInChI=1S/C26H32N4O5S2.2K/c1-4-6-11-22-28-24(36-3)23(25(31)32)30(22)17-18-12-14-19(15-13-18)20-9-7-8-10-21(20)37(34,35)29-26(33)27-16-5-2;;/h7-10,12-15H,4-6,11,16-17H2,1-3H3,(H,31,32)(H2,27,29,33);;/q;2*+1/p-2
InChIKeyWGZNJDWXOFLZKQ-UHFFFAOYSA-L
MW620.88 g/mol
LogP-3.56
Rot. Bonds12

About dipotassium;2-butyl-5-methylsulfanyl-3-[[4-[2-[(C-oxido-N-propylcarbonimidoyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylate

dipotassium;2-butyl-5-methylsulfanyl-3-[[4-[2-[(C-oxido-N-propylcarbonimidoyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 11585346) has the molecular formula C26H30K2N4O5S2 and a molecular weight of 620.88 g/mol. Its IUPAC name is dipotassium;2-butyl-5-methylsulfanyl-3-[[4-[2-[(C-oxido-N-propylcarbonimidoyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namedipotassium;2-butyl-5-methylsulfanyl-3-[[4-[2-[(C-oxido-N-propylcarbonimidoyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylate
PubChem CID11585346
Molecular FormulaC26H30K2N4O5S2
Molecular Weight620.88 g/mol
Exact Mass620.09
IUPAC Namedipotassium;2-butyl-5-methylsulfanyl-3-[[4-[2-[(C-oxido-N-propylcarbonimidoyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N/C([O-])=N/CCC)cc1.[K+].[K+]
InChIInChI=1S/C26H32N4O5S2.2K/c1-4-6-11-22-28-24(36-3)23(25(31)32)30(22)17-18-12-14-19(15-13-18)20-9-7-8-10-21(20)37(34,35)29-26(33)27-16-5-2;;/h7-10,12-15H,4-6,11,16-17H2,1-3H3,(H,31,32)(H2,27,29,33);;/q;2*+1/p-2
InChIKeyWGZNJDWXOFLZKQ-UHFFFAOYSA-L
XLogP-3.56
TPSA139.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.88
LogP ≤ 5-3.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-[(5-acetyl-2-butyl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-propylurea
CID 67559771
ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11813838
2-[2-butyl-3-[[4-[2-(ethoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-methylsulfanylimidazol-4-yl]prop-2-enoic acid
CID 139747846
ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamothioylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10348372
methyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate
CID 10483924
2-[2-butyl-5-methylsulfanyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]imidazol-4-yl]prop-2-enoic acid
CID 86754743
2-butyl-5-phenylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10461320
2-[4-[[2-butyl-5-(hydroxymethyl)-4-methylsulfanylimidazol-1-yl]methyl]phenyl]benzenesulfonamide
CID 10095057
2-butyl-5-methylsulfinyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10325487
1-[2-[4-[(2-butyl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-propylurea
CID 10028954
N-[2-[4-[(2-butyl-5,6-dimethylimidazo[1,2-b][1,2,4]triazol-3-yl)methyl]phenyl]phenyl]sulfonylbenzamide
CID 19779413
methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 86745955

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-butyl-5-methylsulfanyl-3-[[4-[2-[(C-oxido-N-propylcarbonimidoyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylate?
The IUPAC name of dipotassium;2-butyl-5-methylsulfanyl-3-[[4-[2-[(C-oxido-N-propylcarbonimidoyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 11585346) is dipotassium;2-butyl-5-methylsulfanyl-3-[[4-[2-[(C-oxido-N-propylcarbonimidoyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for dipotassium;2-butyl-5-methylsulfanyl-3-[[4-[2-[(C-oxido-N-propylcarbonimidoyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for dipotassium;2-butyl-5-methylsulfanyl-3-[[4-[2-[(C-oxido-N-propylcarbonimidoyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N/C([O-])=N/CCC)cc1.[K+].[K+].
What is the InChIKey of dipotassium;2-butyl-5-methylsulfanyl-3-[[4-[2-[(C-oxido-N-propylcarbonimidoyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylate?
The InChIKey is WGZNJDWXOFLZKQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H32N4O5S2.2K/c1-4-6-11-22-28-24(36-3)23(25(31)32)30(22)17-18-12-14-19(15-13-18)20-9-7-8-10-21(20)37(34,35)29-26(33)27-16-5-2;;/h7-10,12-15H,4-6,11,16-17H2,1-3H3,(H,31,32)(H2,27,29,33);;/q;2*+1/p-2.
What are the key properties of dipotassium;2-butyl-5-methylsulfanyl-3-[[4-[2-[(C-oxido-N-propylcarbonimidoyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylate?
dipotassium;2-butyl-5-methylsulfanyl-3-[[4-[2-[(C-oxido-N-propylcarbonimidoyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 620.88 g/mol, XLogP of -3.56, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-butyl-5-methylsulfanyl-3-[[4-[2-[(C-oxido-N-propylcarbonimidoyl)sulfamoyl]phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 11585346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).