5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid

C26H19N5O9S3 — CID 88888450

About 5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid

5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 88888450) has the molecular formula C26H19N5O9S3 and a molecular weight of 641.67 g/mol. Its IUPAC name is 5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
• PubChem CID: 88888450
• Molecular Formula: C26H19N5O9S3
• Molecular Weight: 641.67 g/mol
• Exact Mass: 641.03
• IUPAC Name: 5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
• SMILES: Nc1ccc(/N=N/c2ccc(/N=N/c3cccc(S(=O)(=O)O)c3)c3ccc(S(=O)(=O)O)cc23)c2c(S(=O)(=O)O)cccc12
• InChI: InChI=1S/C26H19N5O9S3/c27-21-9-10-24(26-19(21)5-2-6-25(26)43(38,39)40)31-30-23-12-11-22(18-8-7-17(14-20(18)23)42(35,36)37)29-28-15-3-1-4-16(13-15)41(32,33)34/h1-14H,27H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)/b29-28+,31-30+
• InChIKey: PMNSKUOMYICDJD-DUJDKOHPSA-N
• XLogP: 6.15
• TPSA: 238.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	641.67
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid?

The IUPAC name of 5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid (CID 88888450) is 5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid.

What is the SMILES notation for 5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid?

The canonical SMILES for 5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid is Nc1ccc(/N=N/c2ccc(/N=N/c3cccc(S(=O)(=O)O)c3)c3ccc(S(=O)(=O)O)cc23)c2c(S(=O)(=O)O)cccc12.

What is the InChIKey of 5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid?

The InChIKey is PMNSKUOMYICDJD-DUJDKOHPSA-N. The full InChI is InChI=1S/C26H19N5O9S3/c27-21-9-10-24(26-19(21)5-2-6-25(26)43(38,39)40)31-30-23-12-11-22(18-8-7-17(14-20(18)23)42(35,36)37)29-28-15-3-1-4-16(13-15)41(32,33)34/h1-14H,27H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)/b29-28+,31-30+.

What are the key properties of 5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid?

5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 641.67 g/mol, XLogP of 6.15, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 88888450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).