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

C23H12ClN5Na4O12S4 — CID 21338047

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

tetrasodium;6-[[4-chloro-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate (PubChem CID 21338047) has the molecular formula C23H12ClN5Na4O12S4 and a molecular weight of 806.05 g/mol. Its IUPAC name is tetrasodium;6-[[4-chloro-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate.

Molecular Properties

• Compound Name: tetrasodium;6-[[4-chloro-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate
• PubChem CID: 21338047
• Molecular Formula: C23H12ClN5Na4O12S4
• Molecular Weight: 806.05 g/mol
• Exact Mass: 804.86
• IUPAC Name: tetrasodium;6-[[4-chloro-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate
• SMILES: O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2ccc(Nc3nc(Cl)nc(Nc4ccc5c(S(=O)(=O)[O-])cc(SOO[O-])cc5c4)n3)cc2c1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C23H16ClN5O12S4.4Na/c24-21-27-22(25-13-1-3-17-11(5-13)7-15(42-41-40-30)9-19(17)44(34,35)36)29-23(28-21)26-14-2-4-18-12(6-14)8-16(43(31,32)33)10-20(18)45(37,38)39;;;;/h1-10,30H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H2,25,26,27,28,29);;;;/q;4*+1/p-4
• InChIKey: BJXZQYNIIRFEHC-UHFFFAOYSA-J
• XLogP: -9.72
• TPSA: 275.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.05
LogP ≤ 5	-9.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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 tetrasodium;6-[[4-chloro-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate?

The IUPAC name of tetrasodium;6-[[4-chloro-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate (CID 21338047) is tetrasodium;6-[[4-chloro-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate.

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

The canonical SMILES for tetrasodium;6-[[4-chloro-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate is O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2ccc(Nc3nc(Cl)nc(Nc4ccc5c(S(=O)(=O)[O-])cc(SOO[O-])cc5c4)n3)cc2c1.[Na+].[Na+].[Na+].[Na+].

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

The InChIKey is BJXZQYNIIRFEHC-UHFFFAOYSA-J. The full InChI is InChI=1S/C23H16ClN5O12S4.4Na/c24-21-27-22(25-13-1-3-17-11(5-13)7-15(42-41-40-30)9-19(17)44(34,35)36)29-23(28-21)26-14-2-4-18-12(6-14)8-16(43(31,32)33)10-20(18)45(37,38)39;;;;/h1-10,30H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H2,25,26,27,28,29);;;;/q;4*+1/p-4.

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

tetrasodium;6-[[4-chloro-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate has a molecular weight of 806.05 g/mol, XLogP of -9.72, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;6-[[4-chloro-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate is sourced from PubChem (CID 21338047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).