4-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-6-hydroperoxysulfanyl-8-hydroxynaphthalen-2-yl]diazenyl]-3-oxo-2-(3-sulfophenyl)-1H-pyrazole-5-carboxylic acid

C36H31N9O16S3 — CID 136655015

About 4-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-6-hydroperoxysulfanyl-8-hydroxynaphthalen-2-yl]diazenyl]-3-oxo-2-(3-sulfophenyl)-1H-pyrazole-5-carboxylic acid

4-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-6-hydroperoxysulfanyl-8-hydroxynaphthalen-2-yl]diazenyl]-3-oxo-2-(3-sulfophenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 136655015) has the molecular formula C36H31N9O16S3 and a molecular weight of 941.89 g/mol. Its IUPAC name is 4-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-6-hydroperoxysulfanyl-8-hydroxynaphthalen-2-yl]diazenyl]-3-oxo-2-(3-sulfophenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-6-hydroperoxysulfanyl-8-hydroxynaphthalen-2-yl]diazenyl]-3-oxo-2-(3-sulfophenyl)-1H-pyrazole-5-carboxylic acid
• PubChem CID: 136655015
• Molecular Formula: C36H31N9O16S3
• Molecular Weight: 941.89 g/mol
• Exact Mass: 941.11
• IUPAC Name: 4-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-6-hydroperoxysulfanyl-8-hydroxynaphthalen-2-yl]diazenyl]-3-oxo-2-(3-sulfophenyl)-1H-pyrazole-5-carboxylic acid
• SMILES: Nc1ccc(/N=N/c2cc(OCCO)c(/N=N/c3c(SOO)cc4ccc(/N=N/c5c(C(=O)O)[nH]n(-c6cccc(S(=O)(=O)O)c6)c5=O)cc4c3O)cc2OCCO)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C36H31N9O16S3/c37-19-5-7-24(30(13-19)64(56,57)58)39-40-25-16-28(60-11-9-47)26(17-27(25)59-10-8-46)41-42-31-29(62-61-52)12-18-4-6-20(14-23(18)34(31)48)38-43-32-33(36(50)51)44-45(35(32)49)21-2-1-3-22(15-21)63(53,54)55/h1-7,12-17,44,46-48,52H,8-11,37H2,(H,50,51)(H,53,54,55)(H,56,57,58)/b40-39+,42-41+,43-38+
• InChIKey: NGNQINZSASUQDA-GPMUQRBFSA-N
• XLogP: 6.28
• TPSA: 392.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	941.89
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

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 4-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-6-hydroperoxysulfanyl-8-hydroxynaphthalen-2-yl]diazenyl]-3-oxo-2-(3-sulfophenyl)-1H-pyrazole-5-carboxylic acid?

The IUPAC name of 4-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-6-hydroperoxysulfanyl-8-hydroxynaphthalen-2-yl]diazenyl]-3-oxo-2-(3-sulfophenyl)-1H-pyrazole-5-carboxylic acid (CID 136655015) is 4-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-6-hydroperoxysulfanyl-8-hydroxynaphthalen-2-yl]diazenyl]-3-oxo-2-(3-sulfophenyl)-1H-pyrazole-5-carboxylic acid.

What is the SMILES notation for 4-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-6-hydroperoxysulfanyl-8-hydroxynaphthalen-2-yl]diazenyl]-3-oxo-2-(3-sulfophenyl)-1H-pyrazole-5-carboxylic acid?

The canonical SMILES for 4-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-6-hydroperoxysulfanyl-8-hydroxynaphthalen-2-yl]diazenyl]-3-oxo-2-(3-sulfophenyl)-1H-pyrazole-5-carboxylic acid is Nc1ccc(/N=N/c2cc(OCCO)c(/N=N/c3c(SOO)cc4ccc(/N=N/c5c(C(=O)O)[nH]n(-c6cccc(S(=O)(=O)O)c6)c5=O)cc4c3O)cc2OCCO)c(S(=O)(=O)O)c1.

What is the InChIKey of 4-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-6-hydroperoxysulfanyl-8-hydroxynaphthalen-2-yl]diazenyl]-3-oxo-2-(3-sulfophenyl)-1H-pyrazole-5-carboxylic acid?

The InChIKey is NGNQINZSASUQDA-GPMUQRBFSA-N. The full InChI is InChI=1S/C36H31N9O16S3/c37-19-5-7-24(30(13-19)64(56,57)58)39-40-25-16-28(60-11-9-47)26(17-27(25)59-10-8-46)41-42-31-29(62-61-52)12-18-4-6-20(14-23(18)34(31)48)38-43-32-33(36(50)51)44-45(35(32)49)21-2-1-3-22(15-21)63(53,54)55/h1-7,12-17,44,46-48,52H,8-11,37H2,(H,50,51)(H,53,54,55)(H,56,57,58)/b40-39+,42-41+,43-38+.

What are the key properties of 4-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-6-hydroperoxysulfanyl-8-hydroxynaphthalen-2-yl]diazenyl]-3-oxo-2-(3-sulfophenyl)-1H-pyrazole-5-carboxylic acid?

4-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-6-hydroperoxysulfanyl-8-hydroxynaphthalen-2-yl]diazenyl]-3-oxo-2-(3-sulfophenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 941.89 g/mol, XLogP of 6.28, 18 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[[4-[(4-amino-2-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-6-hydroperoxysulfanyl-8-hydroxynaphthalen-2-yl]diazenyl]-3-oxo-2-(3-sulfophenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 136655015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).