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

C26H27K4N7O13S4 — CID 23385945

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

tetrapotassium;3-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-sulfinatooxybenzenesulfonate (PubChem CID 23385945) 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-sulfinatooxybenzenesulfonate.

Molecular Properties

• Compound Name: tetrapotassium;3-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-sulfinatooxybenzenesulfonate
• PubChem CID: 23385945
• 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-sulfinatooxybenzenesulfonate
• 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-])ccc1OS(=O)[O-].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C26H31N7O13S4.4K/c1-18(34)29-23-14-20(32(10-2-4-12-48(37,38)39)11-3-5-13-49(40,41)42)6-8-22(23)30-31-26-19(16-27)17-28-33(26)24-15-21(50(43,44)45)7-9-25(24)46-47(35)36;;;;/h6-9,14-15,17H,2-5,10-13H2,1H3,(H,29,34)(H,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45);;;;/q;4*+1/p-4/b31-30+
• InChIKey: SGDRYYHBXQHXNQ-LRWJMIFLSA-J
• XLogP: -10.33
• TPSA: 319.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.20
LogP ≤ 5	-10.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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-sulfinatooxybenzenesulfonate?

The IUPAC name of tetrapotassium;3-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-sulfinatooxybenzenesulfonate (CID 23385945) is tetrapotassium;3-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-sulfinatooxybenzenesulfonate.

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

The canonical SMILES for tetrapotassium;3-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-sulfinatooxybenzenesulfonate 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-])ccc1OS(=O)[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-sulfinatooxybenzenesulfonate?

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

tetrapotassium;3-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-4-sulfinatooxybenzenesulfonate has a molecular weight of 930.20 g/mol, XLogP of -10.33, 18 rotatable bonds, 1 hydrogen bond donors, and 19 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-sulfinatooxybenzenesulfonate is sourced from PubChem (CID 23385945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).