disodium;2-hydroxy-8-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,3-disulfonate

C22H14N4Na2O7S2 — CID 141173197

About disodium;2-hydroxy-8-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,3-disulfonate

disodium;2-hydroxy-8-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,3-disulfonate (PubChem CID 141173197) has the molecular formula C22H14N4Na2O7S2 and a molecular weight of 556.49 g/mol. Its IUPAC name is disodium;2-hydroxy-8-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,3-disulfonate.

Molecular Properties

• Compound Name: disodium;2-hydroxy-8-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,3-disulfonate
• PubChem CID: 141173197
• Molecular Formula: C22H14N4Na2O7S2
• Molecular Weight: 556.49 g/mol
• Exact Mass: 556.01
• IUPAC Name: disodium;2-hydroxy-8-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,3-disulfonate
• SMILES: O=S(=O)([O-])c1cc2cccc(/N=N/c3ccc(/N=N/c4ccccc4)cc3)c2c(S(=O)(=O)[O-])c1O.[Na+].[Na+]
• InChI: InChI=1S/C22H16N4O7S2.2Na/c27-21-19(34(28,29)30)13-14-5-4-8-18(20(14)22(21)35(31,32)33)26-25-17-11-9-16(10-12-17)24-23-15-6-2-1-3-7-15;;/h1-13,27H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b24-23+,26-25+
• InChIKey: UFPWOYHRUROQPG-RVTJCSDESA-L
• XLogP: -0.81
• TPSA: 184.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.49
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	1
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-hydroxy-8-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,3-disulfonate?

The IUPAC name of disodium;2-hydroxy-8-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,3-disulfonate (CID 141173197) is disodium;2-hydroxy-8-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,3-disulfonate.

What is the SMILES notation for disodium;2-hydroxy-8-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,3-disulfonate?

The canonical SMILES for disodium;2-hydroxy-8-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,3-disulfonate is O=S(=O)([O-])c1cc2cccc(/N=N/c3ccc(/N=N/c4ccccc4)cc3)c2c(S(=O)(=O)[O-])c1O.[Na+].[Na+].

What is the InChIKey of disodium;2-hydroxy-8-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,3-disulfonate?

The InChIKey is UFPWOYHRUROQPG-RVTJCSDESA-L. The full InChI is InChI=1S/C22H16N4O7S2.2Na/c27-21-19(34(28,29)30)13-14-5-4-8-18(20(14)22(21)35(31,32)33)26-25-17-11-9-16(10-12-17)24-23-15-6-2-1-3-7-15;;/h1-13,27H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b24-23+,26-25+;;.

What are the key properties of disodium;2-hydroxy-8-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,3-disulfonate?

disodium;2-hydroxy-8-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,3-disulfonate has a molecular weight of 556.49 g/mol, XLogP of -0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-hydroxy-8-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,3-disulfonate is sourced from PubChem (CID 141173197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).