4-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonic acid

C26H29Cl2N7O10S3 — CID 13007617

About 4-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonic acid

4-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonic acid (PubChem CID 13007617) has the molecular formula C26H29Cl2N7O10S3 and a molecular weight of 766.66 g/mol. Its IUPAC name is 4-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonic acid
• PubChem CID: 13007617
• Molecular Formula: C26H29Cl2N7O10S3
• Molecular Weight: 766.66 g/mol
• Exact Mass: 765.05
• IUPAC Name: 4-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonic acid
• SMILES: CC(=O)Nc1cc(N(CCCCS(=O)(=O)O)CCCCS(=O)(=O)O)ccc1/N=N/c1c(C#N)cnn1-c1c(Cl)cc(S(=O)(=O)O)cc1Cl
• InChI: InChI=1S/C26H29Cl2N7O10S3/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)/b33-32+
• InChIKey: AVCRFJOZDRDZMV-ULIFNZDWSA-N
• XLogP: 4.81
• TPSA: 261.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.66
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
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 4-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonic acid?

The IUPAC name of 4-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonic acid (CID 13007617) is 4-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonic acid.

What is the SMILES notation for 4-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonic acid?

The canonical SMILES for 4-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonic acid is CC(=O)Nc1cc(N(CCCCS(=O)(=O)O)CCCCS(=O)(=O)O)ccc1/N=N/c1c(C#N)cnn1-c1c(Cl)cc(S(=O)(=O)O)cc1Cl.

What is the InChIKey of 4-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonic acid?

The InChIKey is AVCRFJOZDRDZMV-ULIFNZDWSA-N. The full InChI is InChI=1S/C26H29Cl2N7O10S3/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)/b33-32+.

What are the key properties of 4-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonic acid?

4-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonic acid has a molecular weight of 766.66 g/mol, XLogP of 4.81, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[2-acetamido-4-[bis(4-sulfobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonic acid is sourced from PubChem (CID 13007617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).