4-[5-hydroxy-4-[[8-hydroxy-7-(quinolin-8-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid

C29H21N7O8S2 — CID 135753770

About 4-[5-hydroxy-4-[[8-hydroxy-7-(quinolin-8-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid

4-[5-hydroxy-4-[[8-hydroxy-7-(quinolin-8-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid (PubChem CID 135753770) has the molecular formula C29H21N7O8S2 and a molecular weight of 659.66 g/mol. Its IUPAC name is 4-[5-hydroxy-4-[[8-hydroxy-7-(quinolin-8-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[5-hydroxy-4-[[8-hydroxy-7-(quinolin-8-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid
• PubChem CID: 135753770
• Molecular Formula: C29H21N7O8S2
• Molecular Weight: 659.66 g/mol
• Exact Mass: 659.09
• IUPAC Name: 4-[5-hydroxy-4-[[8-hydroxy-7-(quinolin-8-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid
• SMILES: Cc1nn(-c2ccc(S(=O)(=O)O)cc2)c(O)c1/N=N/c1ccc2cc(SOOO)c(/N=N/c3cccc4cccnc34)c(O)c2c1
• InChI: InChI=1S/C29H21N7O8S2/c1-16-25(29(38)36(35-16)20-9-11-21(12-10-20)46(40,41)42)33-31-19-8-7-18-14-24(45-44-43-39)27(28(37)22(18)15-19)34-32-23-6-2-4-17-5-3-13-30-26(17)23/h2-15,37-39H,1H3,(H,40,41,42)/b33-31+,34-32+
• InChIKey: IFCUQIBQEBECQI-FMWAKIAMSA-N
• XLogP: 7.80
• TPSA: 213.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.66
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-hydroxy-4-[[8-hydroxy-7-(quinolin-8-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid?

The IUPAC name of 4-[5-hydroxy-4-[[8-hydroxy-7-(quinolin-8-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid (CID 135753770) is 4-[5-hydroxy-4-[[8-hydroxy-7-(quinolin-8-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid.

What is the SMILES notation for 4-[5-hydroxy-4-[[8-hydroxy-7-(quinolin-8-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid?

The canonical SMILES for 4-[5-hydroxy-4-[[8-hydroxy-7-(quinolin-8-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid is Cc1nn(-c2ccc(S(=O)(=O)O)cc2)c(O)c1/N=N/c1ccc2cc(SOOO)c(/N=N/c3cccc4cccnc34)c(O)c2c1.

What is the InChIKey of 4-[5-hydroxy-4-[[8-hydroxy-7-(quinolin-8-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid?

The InChIKey is IFCUQIBQEBECQI-FMWAKIAMSA-N. The full InChI is InChI=1S/C29H21N7O8S2/c1-16-25(29(38)36(35-16)20-9-11-21(12-10-20)46(40,41)42)33-31-19-8-7-18-14-24(45-44-43-39)27(28(37)22(18)15-19)34-32-23-6-2-4-17-5-3-13-30-26(17)23/h2-15,37-39H,1H3,(H,40,41,42)/b33-31+,34-32+.

What are the key properties of 4-[5-hydroxy-4-[[8-hydroxy-7-(quinolin-8-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid?

4-[5-hydroxy-4-[[8-hydroxy-7-(quinolin-8-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid has a molecular weight of 659.66 g/mol, XLogP of 7.80, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-hydroxy-4-[[8-hydroxy-7-(quinolin-8-yldiazenyl)-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 135753770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).