sodium;2-amino-4,6-dinitrophenol;8-amino-3,6-disulfonaphthalen-1-olate;4-amino-5-hydroxynaphthalene-1,3-disulfonic acid;4-amino-3-methylbenzenesulfonic acid;benzene-1,3-diol;iron;4-nitroaniline

C45H43FeN8NaO26S5 — CID 170851870

About sodium;2-amino-4,6-dinitrophenol;8-amino-3,6-disulfonaphthalen-1-olate;4-amino-5-hydroxynaphthalene-1,3-disulfonic acid;4-amino-3-methylbenzenesulfonic acid;benzene-1,3-diol;iron;4-nitroaniline

sodium;2-amino-4,6-dinitrophenol;8-amino-3,6-disulfonaphthalen-1-olate;4-amino-5-hydroxynaphthalene-1,3-disulfonic acid;4-amino-3-methylbenzenesulfonic acid;benzene-1,3-diol;iron;4-nitroaniline (PubChem CID 170851870) has the molecular formula C45H43FeN8NaO26S5 and a molecular weight of 1351.04 g/mol. Its IUPAC name is sodium;2-amino-4,6-dinitrophenol;8-amino-3,6-disulfonaphthalen-1-olate;4-amino-5-hydroxynaphthalene-1,3-disulfonic acid;4-amino-3-methylbenzenesulfonic acid;benzene-1,3-diol;iron;4-nitroaniline.

Molecular Properties

• Compound Name: sodium;2-amino-4,6-dinitrophenol;8-amino-3,6-disulfonaphthalen-1-olate;4-amino-5-hydroxynaphthalene-1,3-disulfonic acid;4-amino-3-methylbenzenesulfonic acid;benzene-1,3-diol;iron;4-nitroaniline
• PubChem CID: 170851870
• Molecular Formula: C45H43FeN8NaO26S5
• Molecular Weight: 1351.04 g/mol
• Exact Mass: 1350.01
• IUPAC Name: sodium;2-amino-4,6-dinitrophenol;8-amino-3,6-disulfonaphthalen-1-olate;4-amino-5-hydroxynaphthalene-1,3-disulfonic acid;4-amino-3-methylbenzenesulfonic acid;benzene-1,3-diol;iron;4-nitroaniline
• SMILES: Cc1cc(S(=O)(=O)O)ccc1N.Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2cccc(O)c12.Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c12.Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.Nc1ccc([N+](=O)[O-])cc1.Oc1cccc(O)c1.[Fe].[Na+]
• InChI: InChI=1S/2C10H9NO7S2.C7H9NO3S.C6H5N3O5.C6H6N2O2.C6H6O2.Fe.Na/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8;11-10-8(20(16,17)18)4-7(19(13,14)15)5-2-1-3-6(12)9(5)10;1-5-4-6(12(9,10)11)2-3-7(5)8;7-4-1-3(8(11)12)2-5(6(4)10)9(13)14;7-5-1-3-6(4-2-5)8(9)10;7-5-2-1-3-6(8)4-5;;/h2*1-4,12H,11H2,(H,13,14,15)(H,16,17,18);2-4H,8H2,1H3,(H,9,10,11);1-2,10H,7H2;1-4H,7H2;1-4,7-8H;;/q;;;;;;;+1/p-1
• InChIKey: LBXMOUOWWCJXNT-UHFFFAOYSA-M
• XLogP: 1.50
• TPSA: 635.35 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.04
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-amino-4,6-dinitrophenol;8-amino-3,6-disulfonaphthalen-1-olate;4-amino-5-hydroxynaphthalene-1,3-disulfonic acid;4-amino-3-methylbenzenesulfonic acid;benzene-1,3-diol;iron;4-nitroaniline?

The IUPAC name of sodium;2-amino-4,6-dinitrophenol;8-amino-3,6-disulfonaphthalen-1-olate;4-amino-5-hydroxynaphthalene-1,3-disulfonic acid;4-amino-3-methylbenzenesulfonic acid;benzene-1,3-diol;iron;4-nitroaniline (CID 170851870) is sodium;2-amino-4,6-dinitrophenol;8-amino-3,6-disulfonaphthalen-1-olate;4-amino-5-hydroxynaphthalene-1,3-disulfonic acid;4-amino-3-methylbenzenesulfonic acid;benzene-1,3-diol;iron;4-nitroaniline.

What is the SMILES notation for sodium;2-amino-4,6-dinitrophenol;8-amino-3,6-disulfonaphthalen-1-olate;4-amino-5-hydroxynaphthalene-1,3-disulfonic acid;4-amino-3-methylbenzenesulfonic acid;benzene-1,3-diol;iron;4-nitroaniline?

The canonical SMILES for sodium;2-amino-4,6-dinitrophenol;8-amino-3,6-disulfonaphthalen-1-olate;4-amino-5-hydroxynaphthalene-1,3-disulfonic acid;4-amino-3-methylbenzenesulfonic acid;benzene-1,3-diol;iron;4-nitroaniline is Cc1cc(S(=O)(=O)O)ccc1N.Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2cccc(O)c12.Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc([O-])c12.Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.Nc1ccc([N+](=O)[O-])cc1.Oc1cccc(O)c1.[Fe].[Na+].

What is the InChIKey of sodium;2-amino-4,6-dinitrophenol;8-amino-3,6-disulfonaphthalen-1-olate;4-amino-5-hydroxynaphthalene-1,3-disulfonic acid;4-amino-3-methylbenzenesulfonic acid;benzene-1,3-diol;iron;4-nitroaniline?

The InChIKey is LBXMOUOWWCJXNT-UHFFFAOYSA-M. The full InChI is InChI=1S/2C10H9NO7S2.C7H9NO3S.C6H5N3O5.C6H6N2O2.C6H6O2.Fe.Na/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8;11-10-8(20(16,17)18)4-7(19(13,14)15)5-2-1-3-6(12)9(5)10;1-5-4-6(12(9,10)11)2-3-7(5)8;7-4-1-3(8(11)12)2-5(6(4)10)9(13)14;7-5-1-3-6(4-2-5)8(9)10;7-5-2-1-3-6(8)4-5;;/h2*1-4,12H,11H2,(H,13,14,15)(H,16,17,18);2-4H,8H2,1H3,(H,9,10,11);1-2,10H,7H2;1-4H,7H2;1-4,7-8H;;/q;;;;;;;+1/p-1.

What are the key properties of sodium;2-amino-4,6-dinitrophenol;8-amino-3,6-disulfonaphthalen-1-olate;4-amino-5-hydroxynaphthalene-1,3-disulfonic acid;4-amino-3-methylbenzenesulfonic acid;benzene-1,3-diol;iron;4-nitroaniline?

sodium;2-amino-4,6-dinitrophenol;8-amino-3,6-disulfonaphthalen-1-olate;4-amino-5-hydroxynaphthalene-1,3-disulfonic acid;4-amino-3-methylbenzenesulfonic acid;benzene-1,3-diol;iron;4-nitroaniline has a molecular weight of 1351.04 g/mol, XLogP of 1.50, 8 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-amino-4,6-dinitrophenol;8-amino-3,6-disulfonaphthalen-1-olate;4-amino-5-hydroxynaphthalene-1,3-disulfonic acid;4-amino-3-methylbenzenesulfonic acid;benzene-1,3-diol;iron;4-nitroaniline is sourced from PubChem (CID 170851870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).