potassium 4-[5-[[2-acetamido-4-(dibenzylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate

C32H24Cl2KN7O4S — CID 18335369

About potassium 4-[5-[[2-acetamido-4-(dibenzylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate

potassium 4-[5-[[2-acetamido-4-(dibenzylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate (PubChem CID 18335369) has the molecular formula C32H24Cl2KN7O4S and a molecular weight of 712.66 g/mol. Its IUPAC name is potassium 4-[5-[[2-acetamido-4-(dibenzylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate.

Molecular Properties

• Compound Name: potassium 4-[5-[[2-acetamido-4-(dibenzylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate
• PubChem CID: 18335369
• Molecular Formula: C32H24Cl2KN7O4S
• Molecular Weight: 712.66 g/mol
• Exact Mass: 711.06
• IUPAC Name: potassium 4-[5-[[2-acetamido-4-(dibenzylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate
• SMILES: CC(=O)Nc1cc(N(Cc2ccccc2)Cc2ccccc2)ccc1/N=N/c1c(C#N)cnn1-c1c(Cl)cc(S(=O)(=O)[O-])cc1Cl.[K+]
• InChI: InChI=1S/C32H25Cl2N7O4S.K/c1-21(42)37-30-14-25(40(19-22-8-4-2-5-9-22)20-23-10-6-3-7-11-23)12-13-29(30)38-39-32-24(17-35)18-36-41(32)31-27(33)15-26(16-28(31)34)46(43,44)45;/h2-16,18H,19-20H2,1H3,(H,37,42)(H,43,44,45);/q;+1/p-1/b39-38+
• InChIKey: CMQJYJSMGBJYAK-JEFPKVEISA-M
• XLogP: 4.54
• TPSA: 155.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.66
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 potassium 4-[5-[[2-acetamido-4-(dibenzylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate?

The IUPAC name of potassium 4-[5-[[2-acetamido-4-(dibenzylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate (CID 18335369) is potassium 4-[5-[[2-acetamido-4-(dibenzylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate.

What is the SMILES notation for potassium 4-[5-[[2-acetamido-4-(dibenzylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate?

The canonical SMILES for potassium 4-[5-[[2-acetamido-4-(dibenzylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate is CC(=O)Nc1cc(N(Cc2ccccc2)Cc2ccccc2)ccc1/N=N/c1c(C#N)cnn1-c1c(Cl)cc(S(=O)(=O)[O-])cc1Cl.[K+].

What is the InChIKey of potassium 4-[5-[[2-acetamido-4-(dibenzylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate?

The InChIKey is CMQJYJSMGBJYAK-JEFPKVEISA-M. The full InChI is InChI=1S/C32H25Cl2N7O4S.K/c1-21(42)37-30-14-25(40(19-22-8-4-2-5-9-22)20-23-10-6-3-7-11-23)12-13-29(30)38-39-32-24(17-35)18-36-41(32)31-27(33)15-26(16-28(31)34)46(43,44)45;/h2-16,18H,19-20H2,1H3,(H,37,42)(H,43,44,45);/q;+1/p-1/b39-38+;.

What are the key properties of potassium 4-[5-[[2-acetamido-4-(dibenzylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate?

potassium 4-[5-[[2-acetamido-4-(dibenzylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate has a molecular weight of 712.66 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 4-[5-[[2-acetamido-4-(dibenzylamino)phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate is sourced from PubChem (CID 18335369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).