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;tetrakis(triphenylsulfanium)

C130H135IN8O12S6+2 — CID 161315500

About 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;tetrakis(triphenylsulfanium)

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;tetrakis(triphenylsulfanium) (PubChem CID 161315500) has the molecular formula C130H135IN8O12S6+2 and a molecular weight of 2320.86 g/mol. Its IUPAC name is 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;tetrakis(triphenylsulfanium).

Molecular Properties

• Compound Name: 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;tetrakis(triphenylsulfanium)
• PubChem CID: 161315500
• Molecular Formula: C130H135IN8O12S6+2
• Molecular Weight: 2320.86 g/mol
• Exact Mass: 2318.76
• IUPAC Name: 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;tetrakis(triphenylsulfanium)
• SMILES: CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1.O=C(O)c1cncnc1.O=C([O-])C1CCNCC1.O=C([O-])c1cccnc1.O=C([O-])c1cnccn1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C22H30I.4C18H15S.C14H24N2O4S2.C6H11NO2.C6H5NO2.2C5H4N2O2/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;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;8-6(9)5-1-3-7-4-2-5;8-6(9)5-2-1-3-7-4-5;8-5(9)4-1-6-3-7-2-4;8-5(9)4-3-6-1-2-7-4/h9-16H,7-8H2,1-6H3;4*1-15H;8-11,16H,2-7,12,15H2,1H3;5,7H,1-4H2,(H,8,9);1-4H,(H,8,9);2*1-3H,(H,8,9)/q5*+1;;;;;/p-3
• InChIKey: VJLDDTZXLUCJRO-UHFFFAOYSA-K
• XLogP: 21.75
• TPSA: 340.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2320.86
LogP ≤ 5	21.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;tetrakis(triphenylsulfanium)?

The IUPAC name of 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;tetrakis(triphenylsulfanium) (CID 161315500) is 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;tetrakis(triphenylsulfanium).

What is the SMILES notation for 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;tetrakis(triphenylsulfanium)?

The canonical SMILES for 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;tetrakis(triphenylsulfanium) is CCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)CC)cc2)cc1.CCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(N)cc1.O=C(O)c1cncnc1.O=C([O-])C1CCNCC1.O=C([O-])c1cccnc1.O=C([O-])c1cnccn1.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;piperidine-4-carboxylate;pyrazine-2-carboxylate;pyridine-3-carboxylate;pyrimidine-5-carboxylic acid;tetrakis(triphenylsulfanium)?

The InChIKey is VJLDDTZXLUCJRO-UHFFFAOYSA-K. The full InChI is InChI=1S/C22H30I.4C18H15S.C14H24N2O4S2.C6H11NO2.C6H5NO2.2C5H4N2O2/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;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;8-6(9)5-1-3-7-4-2-5;8-6(9)5-2-1-3-7-4-5;8-5(9)4-1-6-3-7-2-4;8-5(9)4-3-6-1-2-7-4/h9-16H,7-8H2,1-6H3;4*1-15H;8-11,16H,2-7,12,15H2,1H3;5,7H,1-4H2,(H,8,9);1-4H,(H,8,9);2*1-3H,(H,8,9)/q5*+1;;;;;/p-3.

What are the key properties of 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;tetrakis(triphenylsulfanium)?

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;tetrakis(triphenylsulfanium) has a molecular weight of 2320.86 g/mol, XLogP of 21.75, 32 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 161315500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).