disodium;4-[[7-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]-N-[3-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]benzamide;methane

C29H23Cl2N7Na2O11S3 — CID 160714780

About disodium;4-[[7-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]-N-[3-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]benzamide;methane

disodium;4-[[7-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]-N-[3-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]benzamide;methane (PubChem CID 160714780) has the molecular formula C29H23Cl2N7Na2O11S3 and a molecular weight of 858.63 g/mol. Its IUPAC name is disodium;4-[[7-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]-N-[3-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]benzamide;methane.

Molecular Properties

• Compound Name: disodium;4-[[7-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]-N-[3-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]benzamide;methane
• PubChem CID: 160714780
• Molecular Formula: C29H23Cl2N7Na2O11S3
• Molecular Weight: 858.63 g/mol
• Exact Mass: 856.98
• IUPAC Name: disodium;4-[[7-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]-N-[3-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]benzamide;methane
• SMILES: C.O=C(Nc1cccc(S(=O)(=O)CCOSOO[O-])c1)c1ccc(/N=N/c2c(SOO[O-])cc3ccc(Nc4nc(Cl)nc(Cl)n4)cc3c2O)cc1.[Na+].[Na+]
• InChI: InChI=1S/C28H21Cl2N7O11S3.CH4.2Na/c29-26-33-27(30)35-28(34-26)32-19-9-6-16-12-22(49-47-45-40)23(24(38)21(16)14-19)37-36-17-7-4-15(5-8-17)25(39)31-18-2-1-3-20(13-18)51(42,43)11-10-44-50-48-46-41;;;/h1-9,12-14,38,40-41H,10-11H2,(H,31,39)(H,32,33,34,35);1H4;;/q;;2*+1/p-2/b37-36+
• InChIKey: RSIFTIYSXAEMID-SJTGQFOWSA-L
• XLogP: -0.10
• TPSA: 251.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.63
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;4-[[7-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]-N-[3-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]benzamide;methane?

The IUPAC name of disodium;4-[[7-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]-N-[3-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]benzamide;methane (CID 160714780) is disodium;4-[[7-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]-N-[3-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]benzamide;methane.

What is the SMILES notation for disodium;4-[[7-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]-N-[3-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]benzamide;methane?

The canonical SMILES for disodium;4-[[7-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]-N-[3-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]benzamide;methane is C.O=C(Nc1cccc(S(=O)(=O)CCOSOO[O-])c1)c1ccc(/N=N/c2c(SOO[O-])cc3ccc(Nc4nc(Cl)nc(Cl)n4)cc3c2O)cc1.[Na+].[Na+].

What is the InChIKey of disodium;4-[[7-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]-N-[3-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]benzamide;methane?

The InChIKey is RSIFTIYSXAEMID-SJTGQFOWSA-L. The full InChI is InChI=1S/C28H21Cl2N7O11S3.CH4.2Na/c29-26-33-27(30)35-28(34-26)32-19-9-6-16-12-22(49-47-45-40)23(24(38)21(16)14-19)37-36-17-7-4-15(5-8-17)25(39)31-18-2-1-3-20(13-18)51(42,43)11-10-44-50-48-46-41;;;/h1-9,12-14,38,40-41H,10-11H2,(H,31,39)(H,32,33,34,35);1H4;;/q;;2*+1/p-2/b37-36+;;;.

What are the key properties of disodium;4-[[7-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]-N-[3-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]benzamide;methane?

disodium;4-[[7-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]-N-[3-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]benzamide;methane has a molecular weight of 858.63 g/mol, XLogP of -0.10, 16 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-[[7-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]-N-[3-(2-oxidoperoxysulfanyloxyethylsulfonyl)phenyl]benzamide;methane is sourced from PubChem (CID 160714780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).