disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

C16H10N4Na2O11S2+2 — CID 137140608

About disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 137140608) has the molecular formula C16H10N4Na2O11S2+2 and a molecular weight of 544.39 g/mol. Its IUPAC name is disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 137140608
• Molecular Formula: C16H10N4Na2O11S2+2
• Molecular Weight: 544.39 g/mol
• Exact Mass: 543.96
• IUPAC Name: disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• SMILES: O=[N+]([O-])c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)c([N+](=O)[O-])c1.[Na+].[Na+]
• InChI: InChI=1S/C16H10N4O11S2.2Na/c21-16-11-3-2-10(32(26,27)28)5-8(11)6-14(33(29,30)31)15(16)18-17-12-4-1-9(19(22)23)7-13(12)20(24)25;;/h1-7,21H,(H,26,27,28)(H,29,30,31);;/q;2*+1/b18-17+
• InChIKey: XBLIFEQTVVSTIM-QIKYXUGXSA-N
• XLogP: -2.72
• TPSA: 239.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.39
LogP ≤ 5	-2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The IUPAC name of disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 137140608) is disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

What is the SMILES notation for disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The canonical SMILES for disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is O=[N+]([O-])c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)c([N+](=O)[O-])c1.[Na+].[Na+].

What is the InChIKey of disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The InChIKey is XBLIFEQTVVSTIM-QIKYXUGXSA-N. The full InChI is InChI=1S/C16H10N4O11S2.2Na/c21-16-11-3-2-10(32(26,27)28)5-8(11)6-14(33(29,30)31)15(16)18-17-12-4-1-9(19(22)23)7-13(12)20(24)25;;/h1-7,21H,(H,26,27,28)(H,29,30,31);;/q;2*+1/b18-17+;;.

What are the key properties of disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 544.39 g/mol, XLogP of -2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 137140608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).