2-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid

C37H34N8O16S3 — CID 135995291

About 2-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid

2-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid (PubChem CID 135995291) has the molecular formula C37H34N8O16S3 and a molecular weight of 942.92 g/mol. Its IUPAC name is 2-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid
• PubChem CID: 135995291
• Molecular Formula: C37H34N8O16S3
• Molecular Weight: 942.92 g/mol
• Exact Mass: 942.13
• IUPAC Name: 2-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid
• SMILES: COc1ccc(/N=N/c2cc(OCCO)c(/N=N/c3c(SOOO)cc4cc(-n5nc(C)c(/N=N/c6ccc(S(=O)(=O)O)cc6)c5O)ccc4c3O)cc2OCCO)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C37H34N8O16S3/c1-20-34(42-38-22-3-7-25(8-4-22)63(51,52)53)37(49)45(44-20)23-5-9-26-21(15-23)16-32(62-61-60-50)35(36(26)48)43-41-29-19-30(58-13-11-46)28(18-31(29)59-14-12-47)40-39-27-10-6-24(57-2)17-33(27)64(54,55)56/h3-10,15-19,46-50H,11-14H2,1-2H3,(H,51,52,53)(H,54,55,56)/b40-39+,42-38+,43-41+
• InChIKey: DRCWTXGNODKNRM-GXUCGKOISA-N
• XLogP: 7.66
• TPSA: 348.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	942.92
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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 2-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid?

The IUPAC name of 2-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid (CID 135995291) is 2-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid.

What is the SMILES notation for 2-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid?

The canonical SMILES for 2-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid is COc1ccc(/N=N/c2cc(OCCO)c(/N=N/c3c(SOOO)cc4cc(-n5nc(C)c(/N=N/c6ccc(S(=O)(=O)O)cc6)c5O)ccc4c3O)cc2OCCO)c(S(=O)(=O)O)c1.

What is the InChIKey of 2-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid?

The InChIKey is DRCWTXGNODKNRM-GXUCGKOISA-N. The full InChI is InChI=1S/C37H34N8O16S3/c1-20-34(42-38-22-3-7-25(8-4-22)63(51,52)53)37(49)45(44-20)23-5-9-26-21(15-23)16-32(62-61-60-50)35(36(26)48)43-41-29-19-30(58-13-11-46)28(18-31(29)59-14-12-47)40-39-27-10-6-24(57-2)17-33(27)64(54,55)56/h3-10,15-19,46-50H,11-14H2,1-2H3,(H,51,52,53)(H,54,55,56)/b40-39+,42-38+,43-41+.

What are the key properties of 2-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid?

2-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid has a molecular weight of 942.92 g/mol, XLogP of 7.66, 19 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[5-hydroxy-3-methyl-4-[(4-sulfophenyl)diazenyl]pyrazol-1-yl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid is sourced from PubChem (CID 135995291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).