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

C26H26Br2K3N7O10S3 — CID 18335405

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

tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dibromobenzenesulfonate (PubChem CID 18335405) has the molecular formula C26H26Br2K3N7O10S3 and a molecular weight of 969.84 g/mol. Its IUPAC name is tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dibromobenzenesulfonate.

Molecular Properties

• Compound Name: tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dibromobenzenesulfonate
• PubChem CID: 18335405
• Molecular Formula: C26H26Br2K3N7O10S3
• Molecular Weight: 969.84 g/mol
• Exact Mass: 966.82
• IUPAC Name: tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dibromobenzenesulfonate
• SMILES: CC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)cnn1-c1c(Br)cc(S(=O)(=O)[O-])cc1Br.[K+].[K+].[K+]
• InChI: InChI=1S/C26H29Br2N7O10S3.3K/c1-17(36)31-24-12-19(34(8-2-4-10-46(37,38)39)9-3-5-11-47(40,41)42)6-7-23(24)32-33-26-18(15-29)16-30-35(26)25-21(27)13-20(14-22(25)28)48(43,44)45;;;/h6-7,12-14,16H,2-5,8-11H2,1H3,(H,31,36)(H,37,38,39)(H,40,41,42)(H,43,44,45);;;/q;3*+1/p-3/b33-32+
• InChIKey: MDQUTWMOILOKDL-KGMXHPFTSA-K
• XLogP: -4.98
• TPSA: 270.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.84
LogP ≤ 5	-4.98
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]-4-cyanopyrazol-1-yl]-3,5-dibromobenzenesulfonate?

The IUPAC name of tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dibromobenzenesulfonate (CID 18335405) is tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dibromobenzenesulfonate.

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

The canonical SMILES for tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dibromobenzenesulfonate is CC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)cnn1-c1c(Br)cc(S(=O)(=O)[O-])cc1Br.[K+].[K+].[K+].

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

The InChIKey is MDQUTWMOILOKDL-KGMXHPFTSA-K. The full InChI is InChI=1S/C26H29Br2N7O10S3.3K/c1-17(36)31-24-12-19(34(8-2-4-10-46(37,38)39)9-3-5-11-47(40,41)42)6-7-23(24)32-33-26-18(15-29)16-30-35(26)25-21(27)13-20(14-22(25)28)48(43,44)45;;;/h6-7,12-14,16H,2-5,8-11H2,1H3,(H,31,36)(H,37,38,39)(H,40,41,42)(H,43,44,45);;;/q;3*+1/p-3/b33-32+;;;.

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

tripotassium;4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dibromobenzenesulfonate has a molecular weight of 969.84 g/mol, XLogP of -4.98, 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]-4-cyanopyrazol-1-yl]-3,5-dibromobenzenesulfonate is sourced from PubChem (CID 18335405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).