tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate

C30H34Cl2K3N7O10S3 — CID 59911781

About tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate

tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate (PubChem CID 59911781) has the molecular formula C30H34Cl2K3N7O10S3 and a molecular weight of 937.04 g/mol. Its IUPAC name is tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate.

Molecular Properties

• Compound Name: tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate
• PubChem CID: 59911781
• Molecular Formula: C30H34Cl2K3N7O10S3
• Molecular Weight: 937.04 g/mol
• Exact Mass: 934.98
• IUPAC Name: tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate
• SMILES: CC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1c(Cl)cc(S(=O)(=O)[O-])cc1Cl.[K+].[K+].[K+]
• InChI: InChI=1S/C30H37Cl2N7O10S3.3K/c1-19(40)34-26-15-20(38(11-5-7-13-50(41,42)43)12-6-8-14-51(44,45)46)9-10-25(26)35-36-29-22(18-33)28(30(2,3)4)37-39(29)27-23(31)16-21(17-24(27)32)52(47,48)49;;;/h9-10,15-17H,5-8,11-14H2,1-4H3,(H,34,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3/b36-35+
• InChIKey: AXDRXHZEMKRGFU-ZRCOUJIOSA-K
• XLogP: -3.90
• TPSA: 270.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.04
LogP ≤ 5	-3.90
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]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate?

The IUPAC name of tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate (CID 59911781) is tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate.

What is the SMILES notation for tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate?

The canonical SMILES for tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate is CC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1c(Cl)cc(S(=O)(=O)[O-])cc1Cl.[K+].[K+].[K+].

What is the InChIKey of tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate?

The InChIKey is AXDRXHZEMKRGFU-ZRCOUJIOSA-K. The full InChI is InChI=1S/C30H37Cl2N7O10S3.3K/c1-19(40)34-26-15-20(38(11-5-7-13-50(41,42)43)12-6-8-14-51(44,45)46)9-10-25(26)35-36-29-22(18-33)28(30(2,3)4)37-39(29)27-23(31)16-21(17-24(27)32)52(47,48)49;;;/h9-10,15-17H,5-8,11-14H2,1-4H3,(H,34,40)(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3/b36-35+;;;.

What are the key properties of tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate?

tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate has a molecular weight of 937.04 g/mol, XLogP of -3.90, 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]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate is sourced from PubChem (CID 59911781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).