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4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium

C66H73F2N14O2S2+3 — CID 157418824

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium
SMILESCC(C)[n+]1cc[nH]c1.CC(C)n1ccnc1.CCC(CC(C)n1ccnc1)[n+]1cc[nH]c1.CS(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3cc[nH+]cc3)[nH]2)cc1.CS(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIInChI=1S/2C21H16FN3OS.C12H18N4.2C6H10N2/c2*1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15;1-3-12(16-7-5-14-10-16)8-11(2)15-6-4-13-9-15;2*1-6(2)8-4-3-7-5-8/h2*2-13H,1H3,(H,24,25);4-7,9-12H,3,8H2,1-2H3;2*3-6H,1-2H3/p+3
InChIKeyBPEAFCYGJXKJJI-UHFFFAOYSA-Q
MW1196.54 g/mol
LogP13.23
Rot. Bonds15

About 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium

4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium (PubChem CID 157418824) has the molecular formula C66H73F2N14O2S2+3 and a molecular weight of 1196.54 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium
PubChem CID157418824
Molecular FormulaC66H73F2N14O2S2+3
Molecular Weight1196.54 g/mol
Exact Mass1195.54
IUPAC Name4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium
SMILESCC(C)[n+]1cc[nH]c1.CC(C)n1ccnc1.CCC(CC(C)n1ccnc1)[n+]1cc[nH]c1.CS(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3cc[nH+]cc3)[nH]2)cc1.CS(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIInChI=1S/2C21H16FN3OS.C12H18N4.2C6H10N2/c2*1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15;1-3-12(16-7-5-14-10-16)8-11(2)15-6-4-13-9-15;2*1-6(2)8-4-3-7-5-8/h2*2-13H,1H3,(H,24,25);4-7,9-12H,3,8H2,1-2H3;2*3-6H,1-2H3/p+3
InChIKeyBPEAFCYGJXKJJI-UHFFFAOYSA-Q
XLogP13.23
TPSA193.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001196.54
LogP ≤ 513.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium (CID 157418824) is 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium is CC(C)[n+]1cc[nH]c1.CC(C)n1ccnc1.CCC(CC(C)n1ccnc1)[n+]1cc[nH]c1.CS(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3cc[nH+]cc3)[nH]2)cc1.CS(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium?
The InChIKey is BPEAFCYGJXKJJI-UHFFFAOYSA-Q. The full InChI is InChI=1S/2C21H16FN3OS.C12H18N4.2C6H10N2/c2*1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15;1-3-12(16-7-5-14-10-16)8-11(2)15-6-4-13-9-15;2*1-6(2)8-4-3-7-5-8/h2*2-13H,1H3,(H,24,25);4-7,9-12H,3,8H2,1-2H3;2*3-6H,1-2H3/p+3.
What are the key properties of 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium?
4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium has a molecular weight of 1196.54 g/mol, XLogP of 13.23, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine;4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridin-1-ium;1-[4-(1H-imidazol-3-ium-3-yl)hexan-2-yl]imidazole;1-propan-2-ylimidazole;3-propan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 157418824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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