tetrapotassium;3-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate

C26H27K4N7O13S4 — CID 18335447

About tetrapotassium;3-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate

tetrapotassium;3-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate (PubChem CID 18335447) has the molecular formula C26H27K4N7O13S4 and a molecular weight of 930.20 g/mol. Its IUPAC name is tetrapotassium;3-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate.

Molecular Properties

• Compound Name: tetrapotassium;3-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate
• PubChem CID: 18335447
• Molecular Formula: C26H27K4N7O13S4
• Molecular Weight: 930.20 g/mol
• Exact Mass: 928.91
• IUPAC Name: tetrapotassium;3-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate
• SMILES: CC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)cnn1-c1cc(S(=O)(=O)[O-])ccc1SOO[O-].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C26H31N7O13S4.4K/c1-18(34)29-23-14-20(32(10-2-4-12-48(36,37)38)11-3-5-13-49(39,40)41)6-8-22(23)30-31-26-19(16-27)17-28-33(26)24-15-21(50(42,43)44)7-9-25(24)47-46-45-35;;;;/h6-9,14-15,17,35H,2-5,10-13H2,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44);;;;/q;4*+1/p-4/b31-30+
• InChIKey: UMMDROWBPPHIOE-LRWJMIFLSA-J
• XLogP: -10.27
• TPSA: 311.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.20
LogP ≤ 5	-10.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrapotassium;3-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?

The IUPAC name of tetrapotassium;3-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate (CID 18335447) is tetrapotassium;3-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate.

What is the SMILES notation for tetrapotassium;3-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?

The canonical SMILES for tetrapotassium;3-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate is CC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)cnn1-c1cc(S(=O)(=O)[O-])ccc1SOO[O-].[K+].[K+].[K+].[K+].

What is the InChIKey of tetrapotassium;3-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?

The InChIKey is UMMDROWBPPHIOE-LRWJMIFLSA-J. The full InChI is InChI=1S/C26H31N7O13S4.4K/c1-18(34)29-23-14-20(32(10-2-4-12-48(36,37)38)11-3-5-13-49(39,40)41)6-8-22(23)30-31-26-19(16-27)17-28-33(26)24-15-21(50(42,43)44)7-9-25(24)47-46-45-35;;;;/h6-9,14-15,17,35H,2-5,10-13H2,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44);;;;/q;4*+1/p-4/b31-30+;;;;.

What are the key properties of tetrapotassium;3-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?

tetrapotassium;3-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate has a molecular weight of 930.20 g/mol, XLogP of -10.27, 19 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tetrapotassium;3-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate is sourced from PubChem (CID 18335447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).