3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid

C29H20N6O10S3 — CID 135962507

About 3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid

3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 135962507) has the molecular formula C29H20N6O10S3 and a molecular weight of 708.71 g/mol. Its IUPAC name is 3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 135962507
• Molecular Formula: C29H20N6O10S3
• Molecular Weight: 708.71 g/mol
• Exact Mass: 708.04
• IUPAC Name: 3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid
• SMILES: Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc5ccc(SOOO)cc5c4)c4ncccc34)c(SOOO)cc2cc1S(=O)(=O)O
• InChI: InChI=1S/C29H20N6O10S3/c30-22-14-21-17(13-26(22)48(39,40)41)12-25(47-45-43-38)28(29(21)36)35-33-23-7-8-24(27-20(23)2-1-9-31-27)34-32-18-5-3-15-4-6-19(46-44-42-37)11-16(15)10-18/h1-14,36-38H,30H2,(H,39,40,41)/b34-32+,35-33+
• InChIKey: XDOYVYXHWLOHSY-XUXOKTBYSA-N
• XLogP: 8.76
• TPSA: 240.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.71
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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 3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid (CID 135962507) is 3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid is Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc5ccc(SOOO)cc5c4)c4ncccc34)c(SOOO)cc2cc1S(=O)(=O)O.

What is the InChIKey of 3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is XDOYVYXHWLOHSY-XUXOKTBYSA-N. The full InChI is InChI=1S/C29H20N6O10S3/c30-22-14-21-17(13-26(22)48(39,40)41)12-25(47-45-43-38)28(29(21)36)35-33-23-7-8-24(27-20(23)2-1-9-31-27)34-32-18-5-3-15-4-6-19(46-44-42-37)11-16(15)10-18/h1-14,36-38H,30H2,(H,39,40,41)/b34-32+,35-33+.

What are the key properties of 3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid?

3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 708.71 g/mol, XLogP of 8.76, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-hydroxy-7-(trioxidanylsulfanyl)-6-[[8-[[7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 135962507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).