4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;tetrakis(triphenylsulfanium)

C146H157F3IN9O15S9+4 — CID 159630735

IUPAC4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;tetrakis(triphenylsulfanium)
SMILESCCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1cccc2c(N(C)C)cccc12.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
InChIInChI=1S/C22H30I.C20H30N2O4S2.4C18H15S.C14H24N2O4S2.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;4*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;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;4*1-15H;8-11,16H,2-7,12,15H2,1H3;1-4H,(H,12,13);1-4H,(H,8,9);1-3H,(H,8,9)/q+1;;4*+1;;;;/p-1
InChIKeyMPCAEZLPCPRNSE-UHFFFAOYSA-M
MW2750.41 g/mol
LogP28.71
Rot. Bonds43

About 4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;tetrakis(triphenylsulfanium)

4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;tetrakis(triphenylsulfanium) (PubChem CID 159630735) has the molecular formula C146H157F3IN9O15S9+4 and a molecular weight of 2750.41 g/mol. Its IUPAC name is 4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;tetrakis(triphenylsulfanium).

Molecular Properties

Compound Name4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;tetrakis(triphenylsulfanium)
PubChem CID159630735
Molecular FormulaC146H157F3IN9O15S9+4
Molecular Weight2750.41 g/mol
Exact Mass2747.83
IUPAC Name4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;tetrakis(triphenylsulfanium)
SMILESCCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1cccc2c(N(C)C)cccc12.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
InChIInChI=1S/C22H30I.C20H30N2O4S2.4C18H15S.C14H24N2O4S2.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;4*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;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;4*1-15H;8-11,16H,2-7,12,15H2,1H3;1-4H,(H,12,13);1-4H,(H,8,9);1-3H,(H,8,9)/q+1;;4*+1;;;;/p-1
InChIKeyMPCAEZLPCPRNSE-UHFFFAOYSA-M
XLogP28.71
TPSA382.11 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds43
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002750.41
LogP ≤ 528.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

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'}

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Related Compounds

4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;cyclopenta-1,4-diene-1-carboxylate;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;2-(4-methylphenyl)-4H-imidazole;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(4-pyrrolidin-1-ylphenyl)sulfonylnonanimidate;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;nonakis(triphenylsulfanium)
CID 157898099
(4-aminophenyl)sulfonyl-octylsulfonylazanide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboximidate;pentakis(triphenylsulfanium)
CID 157913838
4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;piperidine-4-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;pentakis(triphenylsulfanium)
CID 159370059
(4-aminophenyl)sulfonyl-octylsulfonylazanide;(4-butan-2-ylphenyl)-[4-(2-methylbutan-2-yl)phenyl]iodanium;[5-(dimethylamino)naphthalen-1-yl]sulfonyl-octylsulfonylazanide;2-(4-methylphenyl)-4H-imidazole;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboximidate;heptakis(triphenylsulfanium)
CID 159603923
(4-aminophenyl)sulfonyl-octylsulfonylazanide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;piperidine-4-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;tetrakis(triphenylsulfanium)
CID 159734248
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
(4-aminophenyl)sulfonyl-octylsulfonylazanide;[5-(dimethylamino)naphthalen-1-yl]sulfonyl-octylsulfonylazanide;[4-(2-methylbutan-2-yl)phenyl]-(4-propylphenyl)iodanium;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboximidate;tetrakis(triphenylsulfanium)
CID 161572825
4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;pentakis(triphenylsulfanium)
CID 161638911
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;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;tetrakis(triphenylsulfanium)
CID 161984062

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;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;tetrakis(triphenylsulfanium)?
The IUPAC name of 4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;tetrakis(triphenylsulfanium) (CID 159630735) is 4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;tetrakis(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;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;tetrakis(triphenylsulfanium)?
The canonical SMILES for 4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;tetrakis(triphenylsulfanium) is CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1cccc2c(N(C)C)cccc12.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.
What is the InChIKey of 4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;tetrakis(triphenylsulfanium)?
The InChIKey is MPCAEZLPCPRNSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30I.C20H30N2O4S2.4C18H15S.C14H24N2O4S2.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;4*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;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;4*1-15H;8-11,16H,2-7,12,15H2,1H3;1-4H,(H,12,13);1-4H,(H,8,9);1-3H,(H,8,9)/q+1;;4*+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;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;tetrakis(triphenylsulfanium)?
4-amino-N-octylsulfonylbenzenesulfonamide;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;5-(dimethylamino)-N-octylsulfonylnaphthalene-1-sulfonamide;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;tetrakis(triphenylsulfanium) has a molecular weight of 2750.41 g/mol, XLogP of 28.71, 43 rotatable bonds, 5 hydrogen bond donors, and 20 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;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 159630735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).