2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid

C33H25N5O13S4 — CID 135697795

About 2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid

2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid (PubChem CID 135697795) has the molecular formula C33H25N5O13S4 and a molecular weight of 827.85 g/mol. Its IUPAC name is 2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid
• PubChem CID: 135697795
• Molecular Formula: C33H25N5O13S4
• Molecular Weight: 827.85 g/mol
• Exact Mass: 827.03
• IUPAC Name: 2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid
• SMILES: Cc1cc(S(=O)(=O)O)c(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(Nc5ccccc5)ccc4c3O)c3cc(S(=O)(=O)O)ccc23)cc1S(=O)(=O)O
• InChI: InChI=1S/C33H25N5O13S4/c1-18-13-30(54(46,47)48)28(17-29(18)53(43,44)45)37-35-26-11-12-27(25-16-22(52(40,41)42)8-10-24(25)26)36-38-32-31(55(49,50)51)15-19-14-21(7-9-23(19)33(32)39)34-20-5-3-2-4-6-20/h2-17,34,39H,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/b37-35+,38-36+
• InChIKey: YLKGYEYIIILZOT-ATXIYDNESA-N
• XLogP: 7.57
• TPSA: 299.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	827.85
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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 2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid?

The IUPAC name of 2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid (CID 135697795) is 2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid.

What is the SMILES notation for 2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid?

The canonical SMILES for 2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid is Cc1cc(S(=O)(=O)O)c(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(Nc5ccccc5)ccc4c3O)c3cc(S(=O)(=O)O)ccc23)cc1S(=O)(=O)O.

What is the InChIKey of 2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid?

The InChIKey is YLKGYEYIIILZOT-ATXIYDNESA-N. The full InChI is InChI=1S/C33H25N5O13S4/c1-18-13-30(54(46,47)48)28(17-29(18)53(43,44)45)37-35-26-11-12-27(25-16-22(52(40,41)42)8-10-24(25)26)36-38-32-31(55(49,50)51)15-19-14-21(7-9-23(19)33(32)39)34-20-5-3-2-4-6-20/h2-17,34,39H,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/b37-35+,38-36+.

What are the key properties of 2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid?

2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid has a molecular weight of 827.85 g/mol, XLogP of 7.57, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid is sourced from PubChem (CID 135697795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).