tetrasodium;4-[[4-chloro-6-[(5-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate

C29H16ClN7Na4O13S4 — CID 135980098

About tetrasodium;4-[[4-chloro-6-[(5-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate

tetrasodium;4-[[4-chloro-6-[(5-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate (PubChem CID 135980098) has the molecular formula C29H16ClN7Na4O13S4 and a molecular weight of 926.16 g/mol. Its IUPAC name is tetrasodium;4-[[4-chloro-6-[(5-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate.

Molecular Properties

• Compound Name: tetrasodium;4-[[4-chloro-6-[(5-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
• PubChem CID: 135980098
• Molecular Formula: C29H16ClN7Na4O13S4
• Molecular Weight: 926.16 g/mol
• Exact Mass: 924.90
• IUPAC Name: tetrasodium;4-[[4-chloro-6-[(5-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
• SMILES: O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Nc3cccc4c(S(=O)(=O)[O-])cccc34)n2)c2c(O)c(/N=N/c3ccccc3S(=O)(=O)[O-])c(SOO[O-])cc2c1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C29H20ClN7O13S4.4Na/c30-27-33-28(31-18-8-3-6-17-16(18)5-4-10-22(17)53(43,44)45)35-29(34-27)32-20-13-15(52(40,41)42)11-14-12-21(51-50-49-39)25(26(38)24(14)20)37-36-19-7-1-2-9-23(19)54(46,47)48;;;;/h1-13,38-39H,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,31,32,33,34,35);;;;/q;4*+1/p-4/b37-36+
• InChIKey: SNKRPYLIYLIDKX-RTBGNPICSA-J
• XLogP: -7.60
• TPSA: 320.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.16
LogP ≤ 5	-7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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 tetrasodium;4-[[4-chloro-6-[(5-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?

The IUPAC name of tetrasodium;4-[[4-chloro-6-[(5-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate (CID 135980098) is tetrasodium;4-[[4-chloro-6-[(5-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate.

What is the SMILES notation for tetrasodium;4-[[4-chloro-6-[(5-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?

The canonical SMILES for tetrasodium;4-[[4-chloro-6-[(5-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate is O=S(=O)([O-])c1cc(Nc2nc(Cl)nc(Nc3cccc4c(S(=O)(=O)[O-])cccc34)n2)c2c(O)c(/N=N/c3ccccc3S(=O)(=O)[O-])c(SOO[O-])cc2c1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;4-[[4-chloro-6-[(5-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?

The InChIKey is SNKRPYLIYLIDKX-RTBGNPICSA-J. The full InChI is InChI=1S/C29H20ClN7O13S4.4Na/c30-27-33-28(31-18-8-3-6-17-16(18)5-4-10-22(17)53(43,44)45)35-29(34-27)32-20-13-15(52(40,41)42)11-14-12-21(51-50-49-39)25(26(38)24(14)20)37-36-19-7-1-2-9-23(19)54(46,47)48;;;;/h1-13,38-39H,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,31,32,33,34,35);;;;/q;4*+1/p-4/b37-36+;;;;.

What are the key properties of tetrasodium;4-[[4-chloro-6-[(5-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate?

tetrasodium;4-[[4-chloro-6-[(5-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate has a molecular weight of 926.16 g/mol, XLogP of -7.60, 12 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;4-[[4-chloro-6-[(5-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-oxidoperoxysulfanyl-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 135980098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).