disodium;2-[4-[[4-[[7-[[4-chloro-6-[4-(trimethylazaniumyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]benzoyl]amino]phenyl]sulfonylethyl sulfate;methane

C38H37ClN9Na2O11S3+ — CID 159624112

About disodium;2-[4-[[4-[[7-[[4-chloro-6-[4-(trimethylazaniumyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]benzoyl]amino]phenyl]sulfonylethyl sulfate;methane

disodium;2-[4-[[4-[[7-[[4-chloro-6-[4-(trimethylazaniumyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]benzoyl]amino]phenyl]sulfonylethyl sulfate;methane (PubChem CID 159624112) has the molecular formula C38H37ClN9Na2O11S3+ and a molecular weight of 973.40 g/mol. Its IUPAC name is disodium;2-[4-[[4-[[7-[[4-chloro-6-[4-(trimethylazaniumyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]benzoyl]amino]phenyl]sulfonylethyl sulfate;methane.

Molecular Properties

• Compound Name: disodium;2-[4-[[4-[[7-[[4-chloro-6-[4-(trimethylazaniumyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]benzoyl]amino]phenyl]sulfonylethyl sulfate;methane
• PubChem CID: 159624112
• Molecular Formula: C38H37ClN9Na2O11S3+
• Molecular Weight: 973.40 g/mol
• Exact Mass: 972.13
• IUPAC Name: disodium;2-[4-[[4-[[7-[[4-chloro-6-[4-(trimethylazaniumyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]benzoyl]amino]phenyl]sulfonylethyl sulfate;methane
• SMILES: C.C[N+](C)(C)c1ccc(Nc2nc(Cl)nc(Nc3ccc4cc(SOO[O-])c(/N=N/c5ccc(C(=O)Nc6ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc6)cc5)c(O)c4c3)n2)cc1.[Na+].[Na+]
• InChI: InChI=1S/C37H34ClN9O11S3.CH4.2Na/c1-47(2,3)28-14-10-25(11-15-28)40-36-42-35(38)43-37(44-36)41-27-9-6-23-20-31(59-58-57-50)32(33(48)30(23)21-27)46-45-26-7-4-22(5-8-26)34(49)39-24-12-16-29(17-13-24)60(51,52)19-18-56-61(53,54)55;;;/h4-17,20-21H,18-19H2,1-3H3,(H5-,39,40,41,42,43,44,48,49,50,53,54,55);1H4;;/q;;2*+1/p-1/b46-45+
• InChIKey: NRBBLUDVCJKWKE-BHMCHJALSA-M
• XLogP: 0.86
• TPSA: 278.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.40
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-[4-[[4-[[7-[[4-chloro-6-[4-(trimethylazaniumyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]benzoyl]amino]phenyl]sulfonylethyl sulfate;methane?

The IUPAC name of disodium;2-[4-[[4-[[7-[[4-chloro-6-[4-(trimethylazaniumyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]benzoyl]amino]phenyl]sulfonylethyl sulfate;methane (CID 159624112) is disodium;2-[4-[[4-[[7-[[4-chloro-6-[4-(trimethylazaniumyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]benzoyl]amino]phenyl]sulfonylethyl sulfate;methane.

What is the SMILES notation for disodium;2-[4-[[4-[[7-[[4-chloro-6-[4-(trimethylazaniumyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]benzoyl]amino]phenyl]sulfonylethyl sulfate;methane?

The canonical SMILES for disodium;2-[4-[[4-[[7-[[4-chloro-6-[4-(trimethylazaniumyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]benzoyl]amino]phenyl]sulfonylethyl sulfate;methane is C.C[N+](C)(C)c1ccc(Nc2nc(Cl)nc(Nc3ccc4cc(SOO[O-])c(/N=N/c5ccc(C(=O)Nc6ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc6)cc5)c(O)c4c3)n2)cc1.[Na+].[Na+].

What is the InChIKey of disodium;2-[4-[[4-[[7-[[4-chloro-6-[4-(trimethylazaniumyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]benzoyl]amino]phenyl]sulfonylethyl sulfate;methane?

The InChIKey is NRBBLUDVCJKWKE-BHMCHJALSA-M. The full InChI is InChI=1S/C37H34ClN9O11S3.CH4.2Na/c1-47(2,3)28-14-10-25(11-15-28)40-36-42-35(38)43-37(44-36)41-27-9-6-23-20-31(59-58-57-50)32(33(48)30(23)21-27)46-45-26-7-4-22(5-8-26)34(49)39-24-12-16-29(17-13-24)60(51,52)19-18-56-61(53,54)55;;;/h4-17,20-21H,18-19H2,1-3H3,(H5-,39,40,41,42,43,44,48,49,50,53,54,55);1H4;;/q;;2*+1/p-1/b46-45+;;;.

What are the key properties of disodium;2-[4-[[4-[[7-[[4-chloro-6-[4-(trimethylazaniumyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]benzoyl]amino]phenyl]sulfonylethyl sulfate;methane?

disodium;2-[4-[[4-[[7-[[4-chloro-6-[4-(trimethylazaniumyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]benzoyl]amino]phenyl]sulfonylethyl sulfate;methane has a molecular weight of 973.40 g/mol, XLogP of 0.86, 17 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[4-[[4-[[7-[[4-chloro-6-[4-(trimethylazaniumyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-oxidoperoxysulfanylnaphthalen-2-yl]diazenyl]benzoyl]amino]phenyl]sulfonylethyl sulfate;methane is sourced from PubChem (CID 159624112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).