4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;2-(4-methylphenyl)-4H-imidazole;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(4-pyrrolidin-3-ylphenyl)sulfonylnonanamide;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;hexakis(triphenylsulfanium)

C211H227F3IN13O18S12+6 — CID 160616329

About 4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;2-(4-methylphenyl)-4H-imidazole;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(4-pyrrolidin-3-ylphenyl)sulfonylnonanamide;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;hexakis(triphenylsulfanium)

4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;2-(4-methylphenyl)-4H-imidazole;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(4-pyrrolidin-3-ylphenyl)sulfonylnonanamide;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;hexakis(triphenylsulfanium) (PubChem CID 160616329) has the molecular formula C211H227F3IN13O18S12+6 and a molecular weight of 3801.91 g/mol. Its IUPAC name is 4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;2-(4-methylphenyl)-4H-imidazole;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(4-pyrrolidin-3-ylphenyl)sulfonylnonanamide;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;hexakis(triphenylsulfanium).

Molecular Properties

• Compound Name: 4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;2-(4-methylphenyl)-4H-imidazole;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(4-pyrrolidin-3-ylphenyl)sulfonylnonanamide;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;hexakis(triphenylsulfanium)
• PubChem CID: 160616329
• Molecular Formula: C211H227F3IN13O18S12+6
• Molecular Weight: 3801.91 g/mol
• Exact Mass: 3798.29
• IUPAC Name: 4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;2-(4-methylphenyl)-4H-imidazole;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(4-pyrrolidin-3-ylphenyl)sulfonylnonanamide;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;hexakis(triphenylsulfanium)
• SMILES: CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CCCCCCCCC(=O)NS(=O)(=O)c1ccc(C2CCNC2)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1cccc2c(N(C)C)cccc12.Cc1ccc(C2=NCC=N2)cc1.O=C(NS(=O)(=O)C(F)(F)F)c1cccnc1.O=C(O)c1cncnc1.O=C([O-])c1cccnc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C22H30I.C20H30N2O4S2.C19H30N2O3S.6C18H15S.C14H24N2O4S2.C10H10N2.C7H5F3N2O3S.C6H5NO2.C5H4N2O2/c1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;1-4-5-6-7-8-9-16-27(23,24)21-28(25,26)20-15-11-12-17-18(20)13-10-14-19(17)22(2)3;1-2-3-4-5-6-7-8-19(22)21-25(23,24)18-11-9-16(10-12-18)17-13-14-20-15-17;6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6-7-12-21(17,18)16-22(19,20)14-10-8-13(15)9-11-14;1-8-2-4-9(5-3-8)10-11-6-7-12-10;8-7(9,10)16(14,15)12-6(13)5-2-1-3-11-4-5;8-6(9)5-2-1-3-7-4-5;8-5(9)4-1-6-3-7-2-4/h9-16H,7-8H2,1-6H3;10-15,21H,4-9,16H2,1-3H3;9-12,17,20H,2-8,13-15H2,1H3,(H,21,22);6*1-15H;8-11,16H,2-7,12,15H2,1H3;2-6H,7H2,1H3;1-4H,(H,12,13);1-4H,(H,8,9);1-3H,(H,8,9)/q+1;;;6*+1;;;;;/p-1
• InChIKey: RGDHPMDALLHSAG-UHFFFAOYSA-M
• XLogP: 43.42
• TPSA: 482.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 60
• Heavy Atoms: 258
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3801.91
LogP ≤ 5	43.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;2-(4-methylphenyl)-4H-imidazole;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(4-pyrrolidin-3-ylphenyl)sulfonylnonanamide;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;hexakis(triphenylsulfanium)?

The IUPAC name of 4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;2-(4-methylphenyl)-4H-imidazole;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(4-pyrrolidin-3-ylphenyl)sulfonylnonanamide;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;hexakis(triphenylsulfanium) (CID 160616329) is 4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;2-(4-methylphenyl)-4H-imidazole;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(4-pyrrolidin-3-ylphenyl)sulfonylnonanamide;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;hexakis(triphenylsulfanium).

What is the SMILES notation for 4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;2-(4-methylphenyl)-4H-imidazole;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(4-pyrrolidin-3-ylphenyl)sulfonylnonanamide;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;hexakis(triphenylsulfanium)?

The canonical SMILES for 4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;2-(4-methylphenyl)-4H-imidazole;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(4-pyrrolidin-3-ylphenyl)sulfonylnonanamide;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;hexakis(triphenylsulfanium) is CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CCCCCCCCC(=O)NS(=O)(=O)c1ccc(C2CCNC2)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1cccc2c(N(C)C)cccc12.Cc1ccc(C2=NCC=N2)cc1.O=C(NS(=O)(=O)C(F)(F)F)c1cccnc1.O=C(O)c1cncnc1.O=C([O-])c1cccnc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;2-(4-methylphenyl)-4H-imidazole;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(4-pyrrolidin-3-ylphenyl)sulfonylnonanamide;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;hexakis(triphenylsulfanium)?

The InChIKey is RGDHPMDALLHSAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30I.C20H30N2O4S2.C19H30N2O3S.6C18H15S.C14H24N2O4S2.C10H10N2.C7H5F3N2O3S.C6H5NO2.C5H4N2O2/c1-7-21(3,4)17-9-13-19(14-10-17)23-20-15-11-18(12-16-20)22(5,6)8-2;1-4-5-6-7-8-9-16-27(23,24)21-28(25,26)20-15-11-12-17-18(20)13-10-14-19(17)22(2)3;1-2-3-4-5-6-7-8-19(22)21-25(23,24)18-11-9-16(10-12-18)17-13-14-20-15-17;6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6-7-12-21(17,18)16-22(19,20)14-10-8-13(15)9-11-14;1-8-2-4-9(5-3-8)10-11-6-7-12-10;8-7(9,10)16(14,15)12-6(13)5-2-1-3-11-4-5;8-6(9)5-2-1-3-7-4-5;8-5(9)4-1-6-3-7-2-4/h9-16H,7-8H2,1-6H3;10-15,21H,4-9,16H2,1-3H3;9-12,17,20H,2-8,13-15H2,1H3,(H,21,22);6*1-15H;8-11,16H,2-7,12,15H2,1H3;2-6H,7H2,1H3;1-4H,(H,12,13);1-4H,(H,8,9);1-3H,(H,8,9)/q+1;;;6*+1;;;;;/p-1.

What are the key properties of 4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;2-(4-methylphenyl)-4H-imidazole;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(4-pyrrolidin-3-ylphenyl)sulfonylnonanamide;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;hexakis(triphenylsulfanium)?

4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;2-(4-methylphenyl)-4H-imidazole;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(4-pyrrolidin-3-ylphenyl)sulfonylnonanamide;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;hexakis(triphenylsulfanium) has a molecular weight of 3801.91 g/mol, XLogP of 43.42, 60 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;2-(4-methylphenyl)-4H-imidazole;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(4-pyrrolidin-3-ylphenyl)sulfonylnonanamide;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;hexakis(triphenylsulfanium) is sourced from PubChem (CID 160616329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).