trisodium;iron(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate

C32H22FeN10Na3O14S2+2 — CID 170840456

About trisodium;iron(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate

trisodium;iron(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate (PubChem CID 170840456) has the molecular formula C32H22FeN10Na3O14S2+2 and a molecular weight of 959.53 g/mol. Its IUPAC name is trisodium;iron(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate.

Molecular Properties

• Compound Name: trisodium;iron(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate
• PubChem CID: 170840456
• Molecular Formula: C32H22FeN10Na3O14S2+2
• Molecular Weight: 959.53 g/mol
• Exact Mass: 958.98
• IUPAC Name: trisodium;iron(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate
• SMILES: Cc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1[O-].Cc1nn(-c2ccc(S(=O)(=O)[O-])cc2)c([O-])c1/N=N/c1cc([N+](=O)[O-])ccc1[O-].[Fe+3].[Na+].[Na+].[Na+]
• InChI: InChI=1S/2C16H13N5O7S.Fe.3Na/c2*1-9-15(18-17-13-8-11(21(24)25)4-7-14(13)22)16(23)20(19-9)10-2-5-12(6-3-10)29(26,27)28;;;;/h2-8,22-23H,1H3,(H,26,27,28);2-8,19,22H,1H3,(H,26,27,28);;;;/q;;+3;3*+1/p-4/b2*18-17+
• InChIKey: XBJNRPFNEHFTLG-DYFMGLLQSA-J
• XLogP: -5.32
• TPSA: 372.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.53
LogP ≤ 5	-5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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 trisodium;iron(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate?

The IUPAC name of trisodium;iron(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate (CID 170840456) is trisodium;iron(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate.

What is the SMILES notation for trisodium;iron(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate?

The canonical SMILES for trisodium;iron(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate is Cc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1[O-].Cc1nn(-c2ccc(S(=O)(=O)[O-])cc2)c([O-])c1/N=N/c1cc([N+](=O)[O-])ccc1[O-].[Fe+3].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;iron(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate?

The InChIKey is XBJNRPFNEHFTLG-DYFMGLLQSA-J. The full InChI is InChI=1S/2C16H13N5O7S.Fe.3Na/c2*1-9-15(18-17-13-8-11(21(24)25)4-7-14(13)22)16(23)20(19-9)10-2-5-12(6-3-10)29(26,27)28;;;;/h2-8,22-23H,1H3,(H,26,27,28);2-8,19,22H,1H3,(H,26,27,28);;;;/q;;+3;3*+1/p-4/b2*18-17+;;;;.

What are the key properties of trisodium;iron(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate?

trisodium;iron(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate has a molecular weight of 959.53 g/mol, XLogP of -5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;iron(3+);4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxidopyrazol-1-yl]benzenesulfonate;2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate is sourced from PubChem (CID 170840456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).