3-amino-6-[[4-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-methylphenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C35H24N8O12S3 — CID 135962530

About 3-amino-6-[[4-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-methylphenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

3-amino-6-[[4-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-methylphenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135962530) has the molecular formula C35H24N8O12S3 and a molecular weight of 844.82 g/mol. Its IUPAC name is 3-amino-6-[[4-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-methylphenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-amino-6-[[4-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-methylphenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• PubChem CID: 135962530
• Molecular Formula: C35H24N8O12S3
• Molecular Weight: 844.82 g/mol
• Exact Mass: 844.07
• IUPAC Name: 3-amino-6-[[4-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-methylphenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• SMILES: Cc1cc(/N=N/c2ccc(/N=N/c3c(SOOO)cc4cc(S(=O)(=O)O)c(N)cc4c3O)c3cc(S(=O)(=O)O)ccc23)ccc1/N=N/c1ccc2c(c1)C(=O)NC2=O
• InChI: InChI=1S/C35H24N8O12S3/c1-16-10-18(3-7-27(16)40-39-19-2-5-22-25(13-19)35(46)37-34(22)45)38-41-28-8-9-29(24-14-20(57(48,49)50)4-6-21(24)28)42-43-32-30(56-55-54-47)11-17-12-31(58(51,52)53)26(36)15-23(17)33(32)44/h2-15,44,47H,36H2,1H3,(H,37,45,46)(H,48,49,50)(H,51,52,53)/b40-39+,41-38+,43-42+
• InChIKey: MBXQPOAJMFGTLZ-BJCYFUHBSA-N
• XLogP: 8.64
• TPSA: 314.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	844.82
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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-6-[[4-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-methylphenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The IUPAC name of 3-amino-6-[[4-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-methylphenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 135962530) is 3-amino-6-[[4-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-methylphenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

What is the SMILES notation for 3-amino-6-[[4-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-methylphenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The canonical SMILES for 3-amino-6-[[4-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-methylphenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is Cc1cc(/N=N/c2ccc(/N=N/c3c(SOOO)cc4cc(S(=O)(=O)O)c(N)cc4c3O)c3cc(S(=O)(=O)O)ccc23)ccc1/N=N/c1ccc2c(c1)C(=O)NC2=O.

What is the InChIKey of 3-amino-6-[[4-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-methylphenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The InChIKey is MBXQPOAJMFGTLZ-BJCYFUHBSA-N. The full InChI is InChI=1S/C35H24N8O12S3/c1-16-10-18(3-7-27(16)40-39-19-2-5-22-25(13-19)35(46)37-34(22)45)38-41-28-8-9-29(24-14-20(57(48,49)50)4-6-21(24)28)42-43-32-30(56-55-54-47)11-17-12-31(58(51,52)53)26(36)15-23(17)33(32)44/h2-15,44,47H,36H2,1H3,(H,37,45,46)(H,48,49,50)(H,51,52,53)/b40-39+,41-38+,43-42+.

What are the key properties of 3-amino-6-[[4-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-methylphenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

3-amino-6-[[4-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-methylphenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 844.82 g/mol, XLogP of 8.64, 11 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[[4-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-methylphenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135962530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).