tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonate

C26H28K3N7O10S3 — CID 23385947

About tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonate

tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonate (PubChem CID 23385947) has the molecular formula C26H28K3N7O10S3 and a molecular weight of 812.04 g/mol. Its IUPAC name is tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonate.

Molecular Properties

• Compound Name: tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonate
• PubChem CID: 23385947
• Molecular Formula: C26H28K3N7O10S3
• Molecular Weight: 812.04 g/mol
• Exact Mass: 811.00
• IUPAC Name: tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonate
• SMILES: CC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)cnn1-c1ccc(S(=O)(=O)[O-])cc1.[K+].[K+].[K+]
• InChI: InChI=1S/C26H31N7O10S3.3K/c1-19(34)29-25-16-22(32(12-2-4-14-44(35,36)37)13-3-5-15-45(38,39)40)8-11-24(25)30-31-26-20(17-27)18-28-33(26)21-6-9-23(10-7-21)46(41,42)43;;;/h6-11,16,18H,2-5,12-15H2,1H3,(H,29,34)(H,35,36,37)(H,38,39,40)(H,41,42,43);;;/q;3*+1/p-3/b31-30+
• InChIKey: MSRAMKVVCRAFQW-HUVHLSCJSA-K
• XLogP: -6.51
• TPSA: 270.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.04
LogP ≤ 5	-6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonate (CID 23385947) is tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonate.

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

The canonical SMILES for tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonate is CC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)cnn1-c1ccc(S(=O)(=O)[O-])cc1.[K+].[K+].[K+].

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

The InChIKey is MSRAMKVVCRAFQW-HUVHLSCJSA-K. The full InChI is InChI=1S/C26H31N7O10S3.3K/c1-19(34)29-25-16-22(32(12-2-4-14-44(35,36)37)13-3-5-15-45(38,39)40)8-11-24(25)30-31-26-20(17-27)18-28-33(26)21-6-9-23(10-7-21)46(41,42)43;;;/h6-11,16,18H,2-5,12-15H2,1H3,(H,29,34)(H,35,36,37)(H,38,39,40)(H,41,42,43);;;/q;3*+1/p-3/b31-30+;;;.

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

tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonate has a molecular weight of 812.04 g/mol, XLogP of -6.51, 16 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfonate is sourced from PubChem (CID 23385947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).