4-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-4-oxobut-2-enoic acid

C24H17N3O16S4 — CID 165367348

About 4-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-4-oxobut-2-enoic acid

4-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 165367348) has the molecular formula C24H17N3O16S4 and a molecular weight of 731.67 g/mol. Its IUPAC name is 4-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: 4-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-4-oxobut-2-enoic acid
• PubChem CID: 165367348
• Molecular Formula: C24H17N3O16S4
• Molecular Weight: 731.67 g/mol
• Exact Mass: 730.95
• IUPAC Name: 4-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-4-oxobut-2-enoic acid
• SMILES: O=C(O)C=CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc4c(S(=O)(=O)O)cccc4c3S(=O)(=O)O)c(O)c12
• InChI: InChI=1S/C24H17N3O16S4/c28-19(6-7-20(29)30)25-16-10-12(44(32,33)34)8-11-9-18(46(38,39)40)22(23(31)21(11)16)27-26-15-5-4-13-14(24(15)47(41,42)43)2-1-3-17(13)45(35,36)37/h1-10,31H,(H,25,28)(H,29,30)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)/b7-6?,27-26+
• InChIKey: FGIPLWAWRAFLMM-XEIXRAOLSA-N
• XLogP: 2.68
• TPSA: 328.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.67
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-4-oxobut-2-enoic acid?

The IUPAC name of 4-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-4-oxobut-2-enoic acid (CID 165367348) is 4-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-4-oxobut-2-enoic acid.

What is the SMILES notation for 4-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-4-oxobut-2-enoic acid?

The canonical SMILES for 4-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc4c(S(=O)(=O)O)cccc4c3S(=O)(=O)O)c(O)c12.

What is the InChIKey of 4-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-4-oxobut-2-enoic acid?

The InChIKey is FGIPLWAWRAFLMM-XEIXRAOLSA-N. The full InChI is InChI=1S/C24H17N3O16S4/c28-19(6-7-20(29)30)25-16-10-12(44(32,33)34)8-11-9-18(46(38,39)40)22(23(31)21(11)16)27-26-15-5-4-13-14(24(15)47(41,42)43)2-1-3-17(13)45(35,36)37/h1-10,31H,(H,25,28)(H,29,30)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)/b7-6?,27-26+.

What are the key properties of 4-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-4-oxobut-2-enoic acid?

4-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 731.67 g/mol, XLogP of 2.68, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 165367348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).