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

C29H21N7O8S2 — CID 135722077

IUPAC4-[5-hydroxy-4-[[5-hydroxy-6-(quinolin-8-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid
SMILESCc1nn(-c2ccc(S(=O)(=O)O)cc2)c(O)c1/N=N/c1ccc2c(O)c(/N=N/c3cccc4cccnc34)c(SOOO)cc2c1
InChIInChI=1S/C29H21N7O8S2/c1-16-25(29(38)36(35-16)20-8-10-21(11-9-20)46(40,41)42)33-31-19-7-12-22-18(14-19)15-24(45-44-43-39)27(28(22)37)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+
InChIKeyQXMGUHONQVBWFG-FMWAKIAMSA-N
MW659.66 g/mol
LogP7.80
Rot. Bonds9

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

4-[5-hydroxy-4-[[5-hydroxy-6-(quinolin-8-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid (PubChem CID 135722077) has the molecular formula C29H21N7O8S2 and a molecular weight of 659.66 g/mol. Its IUPAC name is 4-[5-hydroxy-4-[[5-hydroxy-6-(quinolin-8-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[5-hydroxy-4-[[5-hydroxy-6-(quinolin-8-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid
PubChem CID135722077
Molecular FormulaC29H21N7O8S2
Molecular Weight659.66 g/mol
Exact Mass659.09
IUPAC Name4-[5-hydroxy-4-[[5-hydroxy-6-(quinolin-8-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid
SMILESCc1nn(-c2ccc(S(=O)(=O)O)cc2)c(O)c1/N=N/c1ccc2c(O)c(/N=N/c3cccc4cccnc34)c(SOOO)cc2c1
InChIInChI=1S/C29H21N7O8S2/c1-16-25(29(38)36(35-16)20-8-10-21(11-9-20)46(40,41)42)33-31-19-7-12-22-18(14-19)15-24(45-44-43-39)27(28(22)37)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+
InChIKeyQXMGUHONQVBWFG-FMWAKIAMSA-N
XLogP7.80
TPSA213.67 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.66
LogP ≤ 57.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-hydroxy-4-[[5-hydroxy-6-(quinolin-8-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid?
The IUPAC name of 4-[5-hydroxy-4-[[5-hydroxy-6-(quinolin-8-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid (CID 135722077) is 4-[5-hydroxy-4-[[5-hydroxy-6-(quinolin-8-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[5-hydroxy-4-[[5-hydroxy-6-(quinolin-8-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-[5-hydroxy-4-[[5-hydroxy-6-(quinolin-8-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid is Cc1nn(-c2ccc(S(=O)(=O)O)cc2)c(O)c1/N=N/c1ccc2c(O)c(/N=N/c3cccc4cccnc34)c(SOOO)cc2c1.
What is the InChIKey of 4-[5-hydroxy-4-[[5-hydroxy-6-(quinolin-8-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid?
The InChIKey is QXMGUHONQVBWFG-FMWAKIAMSA-N. The full InChI is InChI=1S/C29H21N7O8S2/c1-16-25(29(38)36(35-16)20-8-10-21(11-9-20)46(40,41)42)33-31-19-7-12-22-18(14-19)15-24(45-44-43-39)27(28(22)37)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-[[5-hydroxy-6-(quinolin-8-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid?
4-[5-hydroxy-4-[[5-hydroxy-6-(quinolin-8-yldiazenyl)-7-(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-[[5-hydroxy-6-(quinolin-8-yldiazenyl)-7-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-methylpyrazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 135722077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).