dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate

C26H26Cl3K2N7O7S2 — CID 18335409

About dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate

dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate (PubChem CID 18335409) has the molecular formula C26H26Cl3K2N7O7S2 and a molecular weight of 797.22 g/mol. Its IUPAC name is dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate.

Molecular Properties

• Compound Name: dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate
• PubChem CID: 18335409
• Molecular Formula: C26H26Cl3K2N7O7S2
• Molecular Weight: 797.22 g/mol
• Exact Mass: 794.97
• IUPAC Name: dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate
• SMILES: CC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)cnn1-c1c(Cl)cc(Cl)cc1Cl.[K+].[K+]
• InChI: InChI=1S/C26H28Cl3N7O7S2.2K/c1-17(37)32-24-14-20(35(8-2-4-10-44(38,39)40)9-3-5-11-45(41,42)43)6-7-23(24)33-34-26-18(15-30)16-31-36(26)25-21(28)12-19(27)13-22(25)29;;/h6-7,12-14,16H,2-5,8-11H2,1H3,(H,32,37)(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2/b34-33+
• InChIKey: TWKCIPBYIQRLLU-ZIJRHPRESA-L
• XLogP: -0.46
• TPSA: 213.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.22
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate?

The IUPAC name of dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate (CID 18335409) is dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate.

What is the SMILES notation for dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate?

The canonical SMILES for dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate is CC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)cnn1-c1c(Cl)cc(Cl)cc1Cl.[K+].[K+].

What is the InChIKey of dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate?

The InChIKey is TWKCIPBYIQRLLU-ZIJRHPRESA-L. The full InChI is InChI=1S/C26H28Cl3N7O7S2.2K/c1-17(37)32-24-14-20(35(8-2-4-10-44(38,39)40)9-3-5-11-45(41,42)43)6-7-23(24)33-34-26-18(15-30)16-31-36(26)25-21(28)12-19(27)13-22(25)29;;/h6-7,12-14,16H,2-5,8-11H2,1H3,(H,32,37)(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2/b34-33+;;.

What are the key properties of dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate?

dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate has a molecular weight of 797.22 g/mol, XLogP of -0.46, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate is sourced from PubChem (CID 18335409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).