4-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(methylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid

C29H27ClN8O8S4 — CID 144686239

About 4-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(methylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid

4-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(methylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 144686239) has the molecular formula C29H27ClN8O8S4 and a molecular weight of 779.30 g/mol. Its IUPAC name is 4-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(methylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(methylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid
• PubChem CID: 144686239
• Molecular Formula: C29H27ClN8O8S4
• Molecular Weight: 779.30 g/mol
• Exact Mass: 778.05
• IUPAC Name: 4-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(methylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid
• SMILES: CNc1cc(Nc2nc(Cl)nc(Nc3cc(SCCOSOC)ccc3S(=O)(=O)O)n2)ccc1/N=N/c1ccc(S(=O)(=O)O)c2ccccc12
• InChI: InChI=1S/C29H27ClN8O8S4/c1-31-23-15-17(7-9-22(23)38-37-21-10-12-25(49(39,40)41)20-6-4-3-5-19(20)21)32-28-34-27(30)35-29(36-28)33-24-16-18(47-14-13-46-48-45-2)8-11-26(24)50(42,43)44/h3-12,15-16,31H,13-14H2,1-2H3,(H,39,40,41)(H,42,43,44)(H2,32,33,34,35,36)/b38-37+
• InChIKey: UVPQJNGABYXASD-HEFFKOSUSA-N
• XLogP: 7.43
• TPSA: 226.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.30
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(methylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid?

The IUPAC name of 4-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(methylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid (CID 144686239) is 4-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(methylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid.

What is the SMILES notation for 4-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(methylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid?

The canonical SMILES for 4-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(methylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid is CNc1cc(Nc2nc(Cl)nc(Nc3cc(SCCOSOC)ccc3S(=O)(=O)O)n2)ccc1/N=N/c1ccc(S(=O)(=O)O)c2ccccc12.

What is the InChIKey of 4-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(methylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid?

The InChIKey is UVPQJNGABYXASD-HEFFKOSUSA-N. The full InChI is InChI=1S/C29H27ClN8O8S4/c1-31-23-15-17(7-9-22(23)38-37-21-10-12-25(49(39,40)41)20-6-4-3-5-19(20)21)32-28-34-27(30)35-29(36-28)33-24-16-18(47-14-13-46-48-45-2)8-11-26(24)50(42,43)44/h3-12,15-16,31H,13-14H2,1-2H3,(H,39,40,41)(H,42,43,44)(H2,32,33,34,35,36)/b38-37+.

What are the key properties of 4-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(methylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid?

4-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(methylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 779.30 g/mol, XLogP of 7.43, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-chloro-6-[5-(2-methoxysulfanyloxyethylsulfanyl)-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-2-(methylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 144686239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).