sodium;azane;2-[4-[[3-[(3,5-dinitro-2-oxidophenyl)diazenyl]-2,6-dioxidophenyl]diazenyl]anilino]-5-nitrobenzenesulfonate;4-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]benzene-1,3-diol;iron(3+)

C36H23FeN13NaO19S — CID 170840581

About sodium;azane;2-[4-[[3-[(3,5-dinitro-2-oxidophenyl)diazenyl]-2,6-dioxidophenyl]diazenyl]anilino]-5-nitrobenzenesulfonate;4-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]benzene-1,3-diol;iron(3+)

sodium;azane;2-[4-[[3-[(3,5-dinitro-2-oxidophenyl)diazenyl]-2,6-dioxidophenyl]diazenyl]anilino]-5-nitrobenzenesulfonate;4-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]benzene-1,3-diol;iron(3+) (PubChem CID 170840581) has the molecular formula C36H23FeN13NaO19S and a molecular weight of 1052.55 g/mol. Its IUPAC name is sodium;azane;2-[4-[[3-[(3,5-dinitro-2-oxidophenyl)diazenyl]-2,6-dioxidophenyl]diazenyl]anilino]-5-nitrobenzenesulfonate;4-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]benzene-1,3-diol;iron(3+).

Molecular Properties

• Compound Name: sodium;azane;2-[4-[[3-[(3,5-dinitro-2-oxidophenyl)diazenyl]-2,6-dioxidophenyl]diazenyl]anilino]-5-nitrobenzenesulfonate;4-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]benzene-1,3-diol;iron(3+)
• PubChem CID: 170840581
• Molecular Formula: C36H23FeN13NaO19S
• Molecular Weight: 1052.55 g/mol
• Exact Mass: 1052.02
• IUPAC Name: sodium;azane;2-[4-[[3-[(3,5-dinitro-2-oxidophenyl)diazenyl]-2,6-dioxidophenyl]diazenyl]anilino]-5-nitrobenzenesulfonate;4-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]benzene-1,3-diol;iron(3+)
• SMILES: N.O=[N+]([O-])c1cc(/N=N/c2ccc(O)cc2O)c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc(/N=N/c2ccc([O-])c(/N=N/c3ccc(Nc4ccc([N+](=O)[O-])cc4S(=O)(=O)[O-])cc3)c2[O-])c([O-])c([N+](=O)[O-])c1.[Fe+3].[Na+]
• InChI: InChI=1S/C24H16N8O12S.C12H8N4O7.Fe.H3N.Na/c33-20-8-7-17(27-28-18-9-15(31(38)39)10-19(23(18)34)32(40)41)24(35)22(20)29-26-13-3-1-12(2-4-13)25-16-6-5-14(30(36)37)11-21(16)45(42,43)44;17-7-1-2-8(11(18)5-7)13-14-9-3-6(15(20)21)4-10(12(9)19)16(22)23;;;/h1-11,25,33-35H,(H,42,43,44);1-5,17-19H;;1H3;/q;;+3;;+1/p-4/b28-27+,29-26+;14-13+
• InChIKey: VRXKATGQCZVHNX-LADIKKSWSA-J
• XLogP: 4.31
• TPSA: 523.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.55
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;azane;2-[4-[[3-[(3,5-dinitro-2-oxidophenyl)diazenyl]-2,6-dioxidophenyl]diazenyl]anilino]-5-nitrobenzenesulfonate;4-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]benzene-1,3-diol;iron(3+)?

The IUPAC name of sodium;azane;2-[4-[[3-[(3,5-dinitro-2-oxidophenyl)diazenyl]-2,6-dioxidophenyl]diazenyl]anilino]-5-nitrobenzenesulfonate;4-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]benzene-1,3-diol;iron(3+) (CID 170840581) is sodium;azane;2-[4-[[3-[(3,5-dinitro-2-oxidophenyl)diazenyl]-2,6-dioxidophenyl]diazenyl]anilino]-5-nitrobenzenesulfonate;4-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]benzene-1,3-diol;iron(3+).

What is the SMILES notation for sodium;azane;2-[4-[[3-[(3,5-dinitro-2-oxidophenyl)diazenyl]-2,6-dioxidophenyl]diazenyl]anilino]-5-nitrobenzenesulfonate;4-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]benzene-1,3-diol;iron(3+)?

The canonical SMILES for sodium;azane;2-[4-[[3-[(3,5-dinitro-2-oxidophenyl)diazenyl]-2,6-dioxidophenyl]diazenyl]anilino]-5-nitrobenzenesulfonate;4-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]benzene-1,3-diol;iron(3+) is N.O=[N+]([O-])c1cc(/N=N/c2ccc(O)cc2O)c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc(/N=N/c2ccc([O-])c(/N=N/c3ccc(Nc4ccc([N+](=O)[O-])cc4S(=O)(=O)[O-])cc3)c2[O-])c([O-])c([N+](=O)[O-])c1.[Fe+3].[Na+].

What is the InChIKey of sodium;azane;2-[4-[[3-[(3,5-dinitro-2-oxidophenyl)diazenyl]-2,6-dioxidophenyl]diazenyl]anilino]-5-nitrobenzenesulfonate;4-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]benzene-1,3-diol;iron(3+)?

The InChIKey is VRXKATGQCZVHNX-LADIKKSWSA-J. The full InChI is InChI=1S/C24H16N8O12S.C12H8N4O7.Fe.H3N.Na/c33-20-8-7-17(27-28-18-9-15(31(38)39)10-19(23(18)34)32(40)41)24(35)22(20)29-26-13-3-1-12(2-4-13)25-16-6-5-14(30(36)37)11-21(16)45(42,43)44;17-7-1-2-8(11(18)5-7)13-14-9-3-6(15(20)21)4-10(12(9)19)16(22)23;;;/h1-11,25,33-35H,(H,42,43,44);1-5,17-19H;;1H3;/q;;+3;;+1/p-4/b28-27+,29-26+;14-13+;;;.

What are the key properties of sodium;azane;2-[4-[[3-[(3,5-dinitro-2-oxidophenyl)diazenyl]-2,6-dioxidophenyl]diazenyl]anilino]-5-nitrobenzenesulfonate;4-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]benzene-1,3-diol;iron(3+)?

sodium;azane;2-[4-[[3-[(3,5-dinitro-2-oxidophenyl)diazenyl]-2,6-dioxidophenyl]diazenyl]anilino]-5-nitrobenzenesulfonate;4-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]benzene-1,3-diol;iron(3+) has a molecular weight of 1052.55 g/mol, XLogP of 4.31, 14 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;azane;2-[4-[[3-[(3,5-dinitro-2-oxidophenyl)diazenyl]-2,6-dioxidophenyl]diazenyl]anilino]-5-nitrobenzenesulfonate;4-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]benzene-1,3-diol;iron(3+) is sourced from PubChem (CID 170840581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).