4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid

C27H19N5O9S2 — CID 136743149

About 4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid

4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid (PubChem CID 136743149) has the molecular formula C27H19N5O9S2 and a molecular weight of 621.61 g/mol. Its IUPAC name is 4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid
• PubChem CID: 136743149
• Molecular Formula: C27H19N5O9S2
• Molecular Weight: 621.61 g/mol
• Exact Mass: 621.06
• IUPAC Name: 4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid
• SMILES: Nc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4ccc(C(=O)O)cc4)c4cc(S(=O)(=O)O)ccc34)c(O)c2c1
• InChI: InChI=1S/C27H19N5O9S2/c28-16-4-1-15-11-24(43(39,40)41)25(26(33)20(15)12-16)32-31-22-9-10-23(21-13-18(42(36,37)38)7-8-19(21)22)30-29-17-5-2-14(3-6-17)27(34)35/h1-13,33H,28H2,(H,34,35)(H,36,37,38)(H,39,40,41)/b30-29+,32-31+
• InChIKey: WLSNRJFSRKGUCY-PNBBGTCESA-N
• XLogP: 6.30
• TPSA: 241.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.61
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	5
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 4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid?

The IUPAC name of 4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid (CID 136743149) is 4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid.

What is the SMILES notation for 4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid?

The canonical SMILES for 4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid is Nc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4ccc(C(=O)O)cc4)c4cc(S(=O)(=O)O)ccc34)c(O)c2c1.

What is the InChIKey of 4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid?

The InChIKey is WLSNRJFSRKGUCY-PNBBGTCESA-N. The full InChI is InChI=1S/C27H19N5O9S2/c28-16-4-1-15-11-24(43(39,40)41)25(26(33)20(15)12-16)32-31-22-9-10-23(21-13-18(42(36,37)38)7-8-19(21)22)30-29-17-5-2-14(3-6-17)27(34)35/h1-13,33H,28H2,(H,34,35)(H,36,37,38)(H,39,40,41)/b30-29+,32-31+.

What are the key properties of 4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid?

4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid has a molecular weight of 621.61 g/mol, XLogP of 6.30, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid is sourced from PubChem (CID 136743149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).