4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate

C21H14Cl2N6O13S4 — CID 159938851

About 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate

4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate (PubChem CID 159938851) has the molecular formula C21H14Cl2N6O13S4 and a molecular weight of 757.55 g/mol. Its IUPAC name is 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate.

Molecular Properties

• Compound Name: 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate
• PubChem CID: 159938851
• Molecular Formula: C21H14Cl2N6O13S4
• Molecular Weight: 757.55 g/mol
• Exact Mass: 755.89
• IUPAC Name: 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate
• SMILES: O.O=S(=O)(O)OOC#CSc1ccc(/N=N/c2c(SOOO)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(Cl)n4)c3c2O)cc1
• InChI: InChI=1S/C21H12Cl2N6O12S4.H2O/c22-19-25-20(23)27-21(26-19)24-14-9-13(44(32,33)34)7-10-8-15(43-40-39-31)17(18(30)16(10)14)29-28-11-1-3-12(4-2-11)42-6-5-38-41-45(35,36)37;/h1-4,7-9,30-31H,(H,32,33,34)(H,35,36,37)(H,24,25,26,27);1H2/b29-28+
• InChIKey: ANTSIMQEQYJCMD-IRWWKPKRSA-N
• XLogP: 4.81
• TPSA: 293.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.55
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate?

The IUPAC name of 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate (CID 159938851) is 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate.

What is the SMILES notation for 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate?

The canonical SMILES for 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate is O.O=S(=O)(O)OOC#CSc1ccc(/N=N/c2c(SOOO)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(Cl)n4)c3c2O)cc1.

What is the InChIKey of 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate?

The InChIKey is ANTSIMQEQYJCMD-IRWWKPKRSA-N. The full InChI is InChI=1S/C21H12Cl2N6O12S4.H2O/c22-19-25-20(23)27-21(26-19)24-14-9-13(44(32,33)34)7-10-8-15(43-40-39-31)17(18(30)16(10)14)29-28-11-1-3-12(4-2-11)42-6-5-38-41-45(35,36)37;/h1-4,7-9,30-31H,(H,32,33,34)(H,35,36,37)(H,24,25,26,27);1H2/b29-28+;.

What are the key properties of 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate?

4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate has a molecular weight of 757.55 g/mol, XLogP of 4.81, 11 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-6-[[4-(2-sulfoperoxyethynylsulfanyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;hydrate is sourced from PubChem (CID 159938851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).