tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-2,3,5,6-tetrachlorobenzoate

C31H32Cl4K3N7O9S2 — CID 21351211

About tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-2,3,5,6-tetrachlorobenzoate

tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-2,3,5,6-tetrachlorobenzoate (PubChem CID 21351211) has the molecular formula C31H32Cl4K3N7O9S2 and a molecular weight of 969.88 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]-2,3,5,6-tetrachlorobenzoate.

Molecular Properties

• Compound Name: tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-2,3,5,6-tetrachlorobenzoate
• PubChem CID: 21351211
• Molecular Formula: C31H32Cl4K3N7O9S2
• Molecular Weight: 969.88 g/mol
• Exact Mass: 966.94
• IUPAC Name: tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-2,3,5,6-tetrachlorobenzoate
• 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)c(Cl)c(C(=O)[O-])c(Cl)c1Cl.[K+].[K+].[K+]
• InChI: InChI=1S/C31H35Cl4N7O9S2.3K/c1-17(43)37-21-15-18(41(11-5-7-13-52(46,47)48)12-6-8-14-53(49,50)51)9-10-20(21)38-39-29-19(16-36)28(31(2,3)4)40-42(29)27-25(34)23(32)22(30(44)45)24(33)26(27)35;;;/h9-10,15H,5-8,11-14H2,1-4H3,(H,37,43)(H,44,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3/b39-38+
• InChIKey: KUASZLZYDOHFBD-MDMSKSMXSA-K
• XLogP: -3.14
• TPSA: 253.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.88
LogP ≤ 5	-3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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': 'halogenated_ring_1', '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]-2,3,5,6-tetrachlorobenzoate?

The IUPAC name of tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-2,3,5,6-tetrachlorobenzoate (CID 21351211) is tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-2,3,5,6-tetrachlorobenzoate.

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]-2,3,5,6-tetrachlorobenzoate?

The canonical SMILES for tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-2,3,5,6-tetrachlorobenzoate 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)c(Cl)c(C(=O)[O-])c(Cl)c1Cl.[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]-2,3,5,6-tetrachlorobenzoate?

The InChIKey is KUASZLZYDOHFBD-MDMSKSMXSA-K. The full InChI is InChI=1S/C31H35Cl4N7O9S2.3K/c1-17(43)37-21-15-18(41(11-5-7-13-52(46,47)48)12-6-8-14-53(49,50)51)9-10-20(21)38-39-29-19(16-36)28(31(2,3)4)40-42(29)27-25(34)23(32)22(30(44)45)24(33)26(27)35;;;/h9-10,15H,5-8,11-14H2,1-4H3,(H,37,43)(H,44,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3/b39-38+;;;.

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]-2,3,5,6-tetrachlorobenzoate?

tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-2,3,5,6-tetrachlorobenzoate has a molecular weight of 969.88 g/mol, XLogP of -3.14, 16 rotatable bonds, 1 hydrogen bond donors, and 15 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]-2,3,5,6-tetrachlorobenzoate is sourced from PubChem (CID 21351211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).