1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(pyridine-3-carboxylate)

C63H74F6IN4O11S4+ — CID 162021863

About 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(pyridine-3-carboxylate)

1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(pyridine-3-carboxylate) (PubChem CID 162021863) has the molecular formula C63H74F6IN4O11S4+ and a molecular weight of 1432.46 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(pyridine-3-carboxylate).

Molecular Properties

• Compound Name: 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(pyridine-3-carboxylate)
• PubChem CID: 162021863
• Molecular Formula: C63H74F6IN4O11S4+
• Molecular Weight: 1432.46 g/mol
• Exact Mass: 1431.32
• IUPAC Name: 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(pyridine-3-carboxylate)
• SMILES: CCCc1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C20H26I.2C12H15OS.C7H10F6N2O5S2.2C6H5NO2/c1-5-7-16-8-12-18(13-9-16)21-19-14-10-17(11-15-19)20(3,4)6-2;2*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;8-5(9,7(12,13)22(18,19)20)6(10,11)21(16,17)15-3-1-14-2-4-15;2*8-6(9)5-2-1-3-7-4-5/h8-15H,5-7H2,1-4H3;2*1-3,6-7H,4-5,8-10H2;14H,1-4H2,(H,18,19,20);2*1-4H,(H,8,9)/q3*+1;;;/p-2
• InChIKey: YUVSSQCOCXFJIC-UHFFFAOYSA-L
• XLogP: 5.84
• TPSA: 243.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1432.46
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(pyridine-3-carboxylate)?

The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(pyridine-3-carboxylate) (CID 162021863) is 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(pyridine-3-carboxylate).

What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(pyridine-3-carboxylate)?

The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(pyridine-3-carboxylate) is CCCc1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCNCC1.

What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(pyridine-3-carboxylate)?

The InChIKey is YUVSSQCOCXFJIC-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H26I.2C12H15OS.C7H10F6N2O5S2.2C6H5NO2/c1-5-7-16-8-12-18(13-9-16)21-19-14-10-17(11-15-19)20(3,4)6-2;2*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;8-5(9,7(12,13)22(18,19)20)6(10,11)21(16,17)15-3-1-14-2-4-15;2*8-6(9)5-2-1-3-7-4-5/h8-15H,5-7H2,1-4H3;2*1-3,6-7H,4-5,8-10H2;14H,1-4H2,(H,18,19,20);2*1-4H,(H,8,9)/q3*+1;;;/p-2.

What are the key properties of 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(pyridine-3-carboxylate)?

1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(pyridine-3-carboxylate) has a molecular weight of 1432.46 g/mol, XLogP of 5.84, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3-hexafluoro-3-piperazin-1-ylsulfonylpropane-1-sulfonic acid;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(pyridine-3-carboxylate) is sourced from PubChem (CID 162021863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).