5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-carboxynaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid

C29H19N5O10S — CID 135827510

About 5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-carboxynaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid

5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-carboxynaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 135827510) has the molecular formula C29H19N5O10S and a molecular weight of 629.56 g/mol. Its IUPAC name is 5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-carboxynaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-carboxynaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 135827510
• Molecular Formula: C29H19N5O10S
• Molecular Weight: 629.56 g/mol
• Exact Mass: 629.09
• IUPAC Name: 5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-carboxynaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
• SMILES: Nc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4cc(C(=O)O)cc(C(=O)O)c4)c4ccc(C(=O)O)cc34)c(O)c2c1
• InChI: InChI=1S/C29H19N5O10S/c30-17-3-1-13-11-24(45(42,43)44)25(26(35)20(13)12-17)34-33-23-6-5-22(19-4-2-14(27(36)37)10-21(19)23)32-31-18-8-15(28(38)39)7-16(9-18)29(40)41/h1-12,35H,30H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43,44)/b32-31+,34-33+
• InChIKey: KYMPIZBFRFAOAH-HSBKYFPUSA-N
• XLogP: 6.45
• TPSA: 261.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	629.56
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	6
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-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-carboxynaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-carboxynaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid (CID 135827510) is 5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-carboxynaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-carboxynaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-carboxynaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid is Nc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4cc(C(=O)O)cc(C(=O)O)c4)c4ccc(C(=O)O)cc34)c(O)c2c1.

What is the InChIKey of 5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-carboxynaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid?

The InChIKey is KYMPIZBFRFAOAH-HSBKYFPUSA-N. The full InChI is InChI=1S/C29H19N5O10S/c30-17-3-1-13-11-24(45(42,43)44)25(26(35)20(13)12-17)34-33-23-6-5-22(19-4-2-14(27(36)37)10-21(19)23)32-31-18-8-15(28(38)39)7-16(9-18)29(40)41/h1-12,35H,30H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43,44)/b32-31+,34-33+.

What are the key properties of 5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-carboxynaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid?

5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-carboxynaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 629.56 g/mol, XLogP of 6.45, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-carboxynaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 135827510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).