4-[[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

C36H25N5O11S3 — CID 6787698

About 4-[[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

4-[[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 6787698) has the molecular formula C36H25N5O11S3 and a molecular weight of 799.82 g/mol. Its IUPAC name is 4-[[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 6787698
• Molecular Formula: C36H25N5O11S3
• Molecular Weight: 799.82 g/mol
• Exact Mass: 799.07
• IUPAC Name: 4-[[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
• SMILES: O=C1C(=NNc2ccc(/N=N/c3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c34)c3ccccc23)C(S(=O)(=O)O)=Cc2cc(Nc3ccccc3)ccc21
• InChI: InChI=1S/C36H25N5O11S3/c42-32-19-25(54(47,48)49)16-21-15-24(53(44,45)46)18-31(34(21)32)40-38-29-12-13-30(28-9-5-4-8-27(28)29)39-41-35-33(55(50,51)52)17-20-14-23(10-11-26(20)36(35)43)37-22-6-2-1-3-7-22/h1-19,37,39,42H,(H,44,45,46)(H,47,48,49)(H,50,51,52)/b40-38+,41-35?
• InChIKey: QKZFTMLYRNJWPN-HZXPOUFSSA-N
• XLogP: 7.24
• TPSA: 261.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	799.82
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

The IUPAC name of 4-[[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (CID 6787698) is 4-[[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 4-[[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

The canonical SMILES for 4-[[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is O=C1C(=NNc2ccc(/N=N/c3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c34)c3ccccc23)C(S(=O)(=O)O)=Cc2cc(Nc3ccccc3)ccc21.

What is the InChIKey of 4-[[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

The InChIKey is QKZFTMLYRNJWPN-HZXPOUFSSA-N. The full InChI is InChI=1S/C36H25N5O11S3/c42-32-19-25(54(47,48)49)16-21-15-24(53(44,45)46)18-31(34(21)32)40-38-29-12-13-30(28-9-5-4-8-27(28)29)39-41-35-33(55(50,51)52)17-20-14-23(10-11-26(20)36(35)43)37-22-6-2-1-3-7-22/h1-19,37,39,42H,(H,44,45,46)(H,47,48,49)(H,50,51,52)/b40-38+,41-35?.

What are the key properties of 4-[[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

4-[[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 799.82 g/mol, XLogP of 7.24, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 6787698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).