7-anilino-3-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

C44H32N6O10S2 — CID 136703371

About 7-anilino-3-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

7-anilino-3-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 136703371) has the molecular formula C44H32N6O10S2 and a molecular weight of 868.91 g/mol. Its IUPAC name is 7-anilino-3-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-anilino-3-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• PubChem CID: 136703371
• Molecular Formula: C44H32N6O10S2
• Molecular Weight: 868.91 g/mol
• Exact Mass: 868.16
• IUPAC Name: 7-anilino-3-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
• SMILES: O=S(=O)(O)c1cc2cc(Nc3ccccc3)ccc2c(O)c1/N=N/c1ccc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(Nc5ccccc5)ccc4c3O)c(O)c2)cc1O
• InChI: InChI=1S/C44H32N6O10S2/c51-37-21-25(11-17-35(37)47-49-41-39(61(55,56)57)23-27-19-31(13-15-33(27)43(41)53)45-29-7-3-1-4-8-29)26-12-18-36(38(52)22-26)48-50-42-40(62(58,59)60)24-28-20-32(14-16-34(28)44(42)54)46-30-9-5-2-6-10-30/h1-24,45-46,51-54H,(H,55,56,57)(H,58,59,60)/b49-47+,50-48+
• InChIKey: ACENHAQXKHSAQX-RYZURTRPSA-N
• XLogP: 11.29
• TPSA: 263.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	868.91
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	8
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 7-anilino-3-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The IUPAC name of 7-anilino-3-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 136703371) is 7-anilino-3-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

What is the SMILES notation for 7-anilino-3-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The canonical SMILES for 7-anilino-3-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is O=S(=O)(O)c1cc2cc(Nc3ccccc3)ccc2c(O)c1/N=N/c1ccc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(Nc5ccccc5)ccc4c3O)c(O)c2)cc1O.

What is the InChIKey of 7-anilino-3-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

The InChIKey is ACENHAQXKHSAQX-RYZURTRPSA-N. The full InChI is InChI=1S/C44H32N6O10S2/c51-37-21-25(11-17-35(37)47-49-41-39(61(55,56)57)23-27-19-31(13-15-33(27)43(41)53)45-29-7-3-1-4-8-29)26-12-18-36(38(52)22-26)48-50-42-40(62(58,59)60)24-28-20-32(14-16-34(28)44(42)54)46-30-9-5-2-6-10-30/h1-24,45-46,51-54H,(H,55,56,57)(H,58,59,60)/b49-47+,50-48+.

What are the key properties of 7-anilino-3-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?

7-anilino-3-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 868.91 g/mol, XLogP of 11.29, 11 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-anilino-3-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 136703371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).