5-[[4-[[7-(1-carboxyethylamino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid

C31H23N5O10S — CID 135827506

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

5-[[4-[[7-(1-carboxyethylamino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 135827506) has the molecular formula C31H23N5O10S and a molecular weight of 657.62 g/mol. Its IUPAC name is 5-[[4-[[7-(1-carboxyethylamino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[[7-(1-carboxyethylamino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 135827506
• Molecular Formula: C31H23N5O10S
• Molecular Weight: 657.62 g/mol
• Exact Mass: 657.12
• IUPAC Name: 5-[[4-[[7-(1-carboxyethylamino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
• SMILES: CC(Nc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4cc(C(=O)O)cc(C(=O)O)c4)c4ccccc34)c(O)c2c1)C(=O)O
• InChI: InChI=1S/C31H23N5O10S/c1-15(29(38)39)32-19-7-6-16-13-26(47(44,45)46)27(28(37)23(16)14-19)36-35-25-9-8-24(21-4-2-3-5-22(21)25)34-33-20-11-17(30(40)41)10-18(12-20)31(42)43/h2-15,32,37H,1H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45,46)/b34-33+,36-35+
• InChIKey: YQEHLRNLLHXXOE-WXBFSDFVSA-N
• XLogP: 7.06
• TPSA: 247.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	657.62
LogP ≤ 5	7.06
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': '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-(1-carboxyethylamino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[[4-[[7-(1-carboxyethylamino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid (CID 135827506) is 5-[[4-[[7-(1-carboxyethylamino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid.

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

The canonical SMILES for 5-[[4-[[7-(1-carboxyethylamino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid is CC(Nc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4cc(C(=O)O)cc(C(=O)O)c4)c4ccccc34)c(O)c2c1)C(=O)O.

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

The InChIKey is YQEHLRNLLHXXOE-WXBFSDFVSA-N. The full InChI is InChI=1S/C31H23N5O10S/c1-15(29(38)39)32-19-7-6-16-13-26(47(44,45)46)27(28(37)23(16)14-19)36-35-25-9-8-24(21-4-2-3-5-22(21)25)34-33-20-11-17(30(40)41)10-18(12-20)31(42)43/h2-15,32,37H,1H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45,46)/b34-33+,36-35+.

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

5-[[4-[[7-(1-carboxyethylamino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 657.62 g/mol, XLogP of 7.06, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[7-(1-carboxyethylamino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 135827506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).