3-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid

C26H31N7O13S4 — CID 18335448

About 3-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid

3-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 18335448) has the molecular formula C26H31N7O13S4 and a molecular weight of 777.84 g/mol. Its IUPAC name is 3-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
• PubChem CID: 18335448
• Molecular Formula: C26H31N7O13S4
• Molecular Weight: 777.84 g/mol
• Exact Mass: 777.09
• IUPAC Name: 3-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
• 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)ccc1SOOO
• InChI: InChI=1S/C26H31N7O13S4/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)/b31-30+
• InChIKey: RJQOLYKRYAPELG-NVQSTNCTSA-N
• XLogP: 3.94
• TPSA: 300.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.84
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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 3-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?

The IUPAC name of 3-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid (CID 18335448) is 3-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid.

What is the SMILES notation for 3-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?

The canonical SMILES for 3-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid 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)ccc1SOOO.

What is the InChIKey of 3-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?

The InChIKey is RJQOLYKRYAPELG-NVQSTNCTSA-N. The full InChI is InChI=1S/C26H31N7O13S4/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)/b31-30+.

What are the key properties of 3-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?

3-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 777.84 g/mol, XLogP of 3.94, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 18335448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).