dipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dimethylbenzenesulfonate

C26H29K2N7O7S2 — CID 18335397

About dipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dimethylbenzenesulfonate

dipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dimethylbenzenesulfonate (PubChem CID 18335397) has the molecular formula C26H29K2N7O7S2 and a molecular weight of 693.89 g/mol. Its IUPAC name is dipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dimethylbenzenesulfonate.

Molecular Properties

• Compound Name: dipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dimethylbenzenesulfonate
• PubChem CID: 18335397
• Molecular Formula: C26H29K2N7O7S2
• Molecular Weight: 693.89 g/mol
• Exact Mass: 693.08
• IUPAC Name: dipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dimethylbenzenesulfonate
• SMILES: CCN(CCCCS(=O)(=O)[O-])c1ccc(/N=N/c2c(C#N)cnn2-c2c(C)cc(S(=O)(=O)[O-])cc2C)c(NC(C)=O)c1.[K+].[K+]
• InChI: InChI=1S/C26H31N7O7S2.2K/c1-5-32(10-6-7-11-41(35,36)37)21-8-9-23(24(14-21)29-19(4)34)30-31-26-20(15-27)16-28-33(26)25-17(2)12-22(13-18(25)3)42(38,39)40;;/h8-9,12-14,16H,5-7,10-11H2,1-4H3,(H,29,34)(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2/b31-30+
• InChIKey: XATDCUYHCCSUSK-DGVXSHAUSA-L
• XLogP: -2.20
• TPSA: 213.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.89
LogP ≤ 5	-2.20
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-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dimethylbenzenesulfonate?

The IUPAC name of dipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dimethylbenzenesulfonate (CID 18335397) is dipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dimethylbenzenesulfonate.

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

The canonical SMILES for dipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dimethylbenzenesulfonate is CCN(CCCCS(=O)(=O)[O-])c1ccc(/N=N/c2c(C#N)cnn2-c2c(C)cc(S(=O)(=O)[O-])cc2C)c(NC(C)=O)c1.[K+].[K+].

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

The InChIKey is XATDCUYHCCSUSK-DGVXSHAUSA-L. The full InChI is InChI=1S/C26H31N7O7S2.2K/c1-5-32(10-6-7-11-41(35,36)37)21-8-9-23(24(14-21)29-19(4)34)30-31-26-20(15-27)16-28-33(26)25-17(2)12-22(13-18(25)3)42(38,39)40;;/h8-9,12-14,16H,5-7,10-11H2,1-4H3,(H,29,34)(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2/b31-30+;;.

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

dipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dimethylbenzenesulfonate has a molecular weight of 693.89 g/mol, XLogP of -2.20, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dimethylbenzenesulfonate is sourced from PubChem (CID 18335397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).