disodium;4-amino-3-[(4-nitrophenyl)diazenyl]-5-oxido-6-[(2-phenoxyphenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate

C28H18N6Na2O10S2 — CID 170843179

About disodium;4-amino-3-[(4-nitrophenyl)diazenyl]-5-oxido-6-[(2-phenoxyphenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate

disodium;4-amino-3-[(4-nitrophenyl)diazenyl]-5-oxido-6-[(2-phenoxyphenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate (PubChem CID 170843179) has the molecular formula C28H18N6Na2O10S2 and a molecular weight of 708.60 g/mol. Its IUPAC name is disodium;4-amino-3-[(4-nitrophenyl)diazenyl]-5-oxido-6-[(2-phenoxyphenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate.

Molecular Properties

• Compound Name: disodium;4-amino-3-[(4-nitrophenyl)diazenyl]-5-oxido-6-[(2-phenoxyphenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate
• PubChem CID: 170843179
• Molecular Formula: C28H18N6Na2O10S2
• Molecular Weight: 708.60 g/mol
• Exact Mass: 708.03
• IUPAC Name: disodium;4-amino-3-[(4-nitrophenyl)diazenyl]-5-oxido-6-[(2-phenoxyphenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate
• SMILES: Nc1c(/N=N/c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3Oc3ccccc3)c([O-])c12.[Na+].[Na+]
• InChI: InChI=1S/C28H20N6O10S2.2Na/c29-25-24-16(14-22(45(38,39)40)26(25)32-30-17-10-12-18(13-11-17)34(36)37)15-23(46(41,42)43)27(28(24)35)33-31-20-8-4-5-9-21(20)44-19-6-2-1-3-7-19;;/h1-15,35H,29H2,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2/b32-30+,33-31+
• InChIKey: VOQSTTSFXRGBMF-WKLYGGTQSA-L
• XLogP: 0.19
• TPSA: 262.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.60
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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'}

Frequently Asked Questions

What is the IUPAC name of disodium;4-amino-3-[(4-nitrophenyl)diazenyl]-5-oxido-6-[(2-phenoxyphenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate?

The IUPAC name of disodium;4-amino-3-[(4-nitrophenyl)diazenyl]-5-oxido-6-[(2-phenoxyphenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate (CID 170843179) is disodium;4-amino-3-[(4-nitrophenyl)diazenyl]-5-oxido-6-[(2-phenoxyphenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate.

What is the SMILES notation for disodium;4-amino-3-[(4-nitrophenyl)diazenyl]-5-oxido-6-[(2-phenoxyphenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate?

The canonical SMILES for disodium;4-amino-3-[(4-nitrophenyl)diazenyl]-5-oxido-6-[(2-phenoxyphenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate is Nc1c(/N=N/c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3Oc3ccccc3)c([O-])c12.[Na+].[Na+].

What is the InChIKey of disodium;4-amino-3-[(4-nitrophenyl)diazenyl]-5-oxido-6-[(2-phenoxyphenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate?

The InChIKey is VOQSTTSFXRGBMF-WKLYGGTQSA-L. The full InChI is InChI=1S/C28H20N6O10S2.2Na/c29-25-24-16(14-22(45(38,39)40)26(25)32-30-17-10-12-18(13-11-17)34(36)37)15-23(46(41,42)43)27(28(24)35)33-31-20-8-4-5-9-21(20)44-19-6-2-1-3-7-19;;/h1-15,35H,29H2,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2/b32-30+,33-31+;;.

What are the key properties of disodium;4-amino-3-[(4-nitrophenyl)diazenyl]-5-oxido-6-[(2-phenoxyphenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate?

disodium;4-amino-3-[(4-nitrophenyl)diazenyl]-5-oxido-6-[(2-phenoxyphenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate has a molecular weight of 708.60 g/mol, XLogP of 0.19, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-amino-3-[(4-nitrophenyl)diazenyl]-5-oxido-6-[(2-phenoxyphenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate is sourced from PubChem (CID 170843179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).