8-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[(2-carboxy-4-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid

C28H19N5O11S2 — CID 135827511

About 8-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[(2-carboxy-4-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid

8-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[(2-carboxy-4-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid (PubChem CID 135827511) has the molecular formula C28H19N5O11S2 and a molecular weight of 665.62 g/mol. Its IUPAC name is 8-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[(2-carboxy-4-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 8-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[(2-carboxy-4-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid
• PubChem CID: 135827511
• Molecular Formula: C28H19N5O11S2
• Molecular Weight: 665.62 g/mol
• Exact Mass: 665.05
• IUPAC Name: 8-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[(2-carboxy-4-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid
• SMILES: Nc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4C(=O)O)c4ccc(C(=O)O)cc34)c(O)c2c1
• InChI: InChI=1S/C28H19N5O11S2/c29-15-3-1-13-10-24(46(42,43)44)25(26(34)18(13)11-15)33-32-22-8-7-21(17-5-2-14(27(35)36)9-19(17)22)30-31-23-6-4-16(45(39,40)41)12-20(23)28(37)38/h1-12,34H,29H2,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/b31-30+,33-32+
• InChIKey: NPCNOYZIKKASRF-CJQWSLHQSA-N
• XLogP: 6.00
• TPSA: 279.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	665.62
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 8-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[(2-carboxy-4-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid?

The IUPAC name of 8-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[(2-carboxy-4-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid (CID 135827511) is 8-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[(2-carboxy-4-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid.

What is the SMILES notation for 8-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[(2-carboxy-4-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid?

The canonical SMILES for 8-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[(2-carboxy-4-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid is Nc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4C(=O)O)c4ccc(C(=O)O)cc34)c(O)c2c1.

What is the InChIKey of 8-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[(2-carboxy-4-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid?

The InChIKey is NPCNOYZIKKASRF-CJQWSLHQSA-N. The full InChI is InChI=1S/C28H19N5O11S2/c29-15-3-1-13-10-24(46(42,43)44)25(26(34)18(13)11-15)33-32-22-8-7-21(17-5-2-14(27(35)36)9-19(17)22)30-31-23-6-4-16(45(39,40)41)12-20(23)28(37)38/h1-12,34H,29H2,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/b31-30+,33-32+.

What are the key properties of 8-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[(2-carboxy-4-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid?

8-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[(2-carboxy-4-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid has a molecular weight of 665.62 g/mol, XLogP of 6.00, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[(2-carboxy-4-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 135827511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).