8-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(quinolin-3-yldiazenyl)naphthalene-2-sulfonic acid

C29H20N6O7S2 — CID 135962577

About 8-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(quinolin-3-yldiazenyl)naphthalene-2-sulfonic acid

8-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(quinolin-3-yldiazenyl)naphthalene-2-sulfonic acid (PubChem CID 135962577) has the molecular formula C29H20N6O7S2 and a molecular weight of 628.65 g/mol. Its IUPAC name is 8-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(quinolin-3-yldiazenyl)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 8-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(quinolin-3-yldiazenyl)naphthalene-2-sulfonic acid
• PubChem CID: 135962577
• Molecular Formula: C29H20N6O7S2
• Molecular Weight: 628.65 g/mol
• Exact Mass: 628.08
• IUPAC Name: 8-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(quinolin-3-yldiazenyl)naphthalene-2-sulfonic acid
• SMILES: Nc1ccc2cc(SOOO)c(/N=N/c3ccc(/N=N/c4cnc5ccccc5c4)c4ccc(S(=O)(=O)O)cc34)c(O)c2c1
• InChI: InChI=1S/C29H20N6O7S2/c30-18-6-5-16-12-27(43-42-41-37)28(29(36)22(16)13-18)35-34-26-10-9-25(21-8-7-20(14-23(21)26)44(38,39)40)33-32-19-11-17-3-1-2-4-24(17)31-15-19/h1-15,36-37H,30H2,(H,38,39,40)/b33-32+,35-34+
• InChIKey: FQZIVTDPORUZAX-VPHDGDOJSA-N
• XLogP: 8.33
• TPSA: 201.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.65
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(quinolin-3-yldiazenyl)naphthalene-2-sulfonic acid?

The IUPAC name of 8-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(quinolin-3-yldiazenyl)naphthalene-2-sulfonic acid (CID 135962577) is 8-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(quinolin-3-yldiazenyl)naphthalene-2-sulfonic acid.

What is the SMILES notation for 8-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(quinolin-3-yldiazenyl)naphthalene-2-sulfonic acid?

The canonical SMILES for 8-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(quinolin-3-yldiazenyl)naphthalene-2-sulfonic acid is Nc1ccc2cc(SOOO)c(/N=N/c3ccc(/N=N/c4cnc5ccccc5c4)c4ccc(S(=O)(=O)O)cc34)c(O)c2c1.

What is the InChIKey of 8-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(quinolin-3-yldiazenyl)naphthalene-2-sulfonic acid?

The InChIKey is FQZIVTDPORUZAX-VPHDGDOJSA-N. The full InChI is InChI=1S/C29H20N6O7S2/c30-18-6-5-16-12-27(43-42-41-37)28(29(36)22(16)13-18)35-34-26-10-9-25(21-8-7-20(14-23(21)26)44(38,39)40)33-32-19-11-17-3-1-2-4-24(17)31-15-19/h1-15,36-37H,30H2,(H,38,39,40)/b33-32+,35-34+.

What are the key properties of 8-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(quinolin-3-yldiazenyl)naphthalene-2-sulfonic acid?

8-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(quinolin-3-yldiazenyl)naphthalene-2-sulfonic acid has a molecular weight of 628.65 g/mol, XLogP of 8.33, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(quinolin-3-yldiazenyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135962577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).