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)

C155H155F3IN10O15S8+3 — CID 161638911

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;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;pentakis(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;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;pentakis(triphenylsulfanium) (PubChem CID 161638911) has the molecular formula C155H155F3IN10O15S8+3 and a molecular weight of 2838.40 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;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;pentakis(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;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;pentakis(triphenylsulfanium)
• PubChem CID: 161638911
• Molecular Formula: C155H155F3IN10O15S8+3
• Molecular Weight: 2838.40 g/mol
• Exact Mass: 2836.85
• 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;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;pentakis(triphenylsulfanium)
• SMILES: CCCCCCCCS(=O)(=O)NS(=O)(=O)C1=CC=C(C=C1)N.CCC(C)(C)C1=CC=C(C=C1)[I+]C2=CC=C(C=C2)C(C)(C)CC.C1CNCCC1C(=O)[O-].C1=CC=C(C=C1)[S+](C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)[S+](C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)[S+](C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)[S+](C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)[S+](C2=CC=CC=C2)C3=CC=CC=C3.C1=CC(=CN=C1)C(=O)NS(=O)(=O)C(F)(F)F.C1=CC(=CN=C1)C(=O)[O-].C1=CN=C(C=N1)C(=O)[O-].C1=C(C=NC=N1)C(=O)O
• InChI: InChI=1S/C22H30I.5C18H15S.C14H24N2O4S2.C7H5F3N2O3S.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;5*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)5-1-3-7-4-2-5;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;5*1-15H;8-11,16H,2-7,12,15H2,1H3;1-4H,(H,12,13);5,7H,1-4H2,(H,8,9);1-4H,(H,8,9);2*1-3H,(H,8,9)/q6*+1;;;;;;/p-3
• InChIKey: WYENGDHDIXDGCD-UHFFFAOYSA-K
• XLogP: —
• TPSA: 447.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 34
• Heavy Atoms: 192
• Complexity: 1800

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2838.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

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;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;pentakis(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;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;pentakis(triphenylsulfanium) (CID 161638911) 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;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;pentakis(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;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;pentakis(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;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;pentakis(triphenylsulfanium) is CCCCCCCCS(=O)(=O)NS(=O)(=O)C1=CC=C(C=C1)N.CCC(C)(C)C1=CC=C(C=C1)[I+]C2=CC=C(C=C2)C(C)(C)CC.C1CNCCC1C(=O)[O-].C1=CC=C(C=C1)[S+](C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)[S+](C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)[S+](C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)[S+](C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)[S+](C2=CC=CC=C2)C3=CC=CC=C3.C1=CC(=CN=C1)C(=O)NS(=O)(=O)C(F)(F)F.C1=CC(=CN=C1)C(=O)[O-].C1=CN=C(C=N1)C(=O)[O-].C1=C(C=NC=N1)C(=O)O.

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;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;pentakis(triphenylsulfanium)?

The InChIKey is WYENGDHDIXDGCD-UHFFFAOYSA-K. The full InChI is InChI=1S/C22H30I.5C18H15S.C14H24N2O4S2.C7H5F3N2O3S.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;5*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)5-1-3-7-4-2-5;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;5*1-15H;8-11,16H,2-7,12,15H2,1H3;1-4H,(H,12,13);5,7H,1-4H2,(H,8,9);1-4H,(H,8,9);2*1-3H,(H,8,9)/q6*+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;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;pentakis(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;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;pentakis(triphenylsulfanium) has a molecular weight of 2838.40 g/mol, XLogP of not available, 34 rotatable bonds, 5 hydrogen bond donors, and 27 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;N-(trifluoromethylsulfonyl)pyridine-3-carboxamide;pentakis(triphenylsulfanium) is sourced from PubChem (CID 161638911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).