N-[7-[[5-[[4-fluoro-6-[(1-sulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid

C36H25FN8O14S4 — CID 137171745

About N-[7-[[5-[[4-fluoro-6-[(1-sulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid

N-[7-[[5-[[4-fluoro-6-[(1-sulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid (PubChem CID 137171745) has the molecular formula C36H25FN8O14S4 and a molecular weight of 940.90 g/mol. Its IUPAC name is N-[7-[[5-[[4-fluoro-6-[(1-sulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid.

Molecular Properties

• Compound Name: N-[7-[[5-[[4-fluoro-6-[(1-sulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid
• PubChem CID: 137171745
• Molecular Formula: C36H25FN8O14S4
• Molecular Weight: 940.90 g/mol
• Exact Mass: 940.04
• IUPAC Name: N-[7-[[5-[[4-fluoro-6-[(1-sulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid
• SMILES: O=S(=O)(O)c1cc(/N=C(\O)c2ccccc2)c2c(O)c(/N=N/c3cc(Nc4nc(F)nc(Nc5ccc6ccccc6c5S(=O)(=O)O)n4)ccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1
• InChI: InChI=1S/C36H25FN8O14S4/c37-34-41-35(43-36(42-34)40-24-12-10-18-6-4-5-9-23(18)32(24)63(57,58)59)38-21-11-13-27(61(51,52)53)25(16-21)44-45-30-28(62(54,55)56)15-20-14-22(60(48,49)50)17-26(29(20)31(30)46)39-33(47)19-7-2-1-3-8-19/h1-17,46H,(H,39,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H2,38,40,41,42,43)/b45-44+
• InChIKey: OAZMSUPYUHOQCH-JQOKOOLQSA-N
• XLogP: 6.55
• TPSA: 357.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	940.90
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-[[5-[[4-fluoro-6-[(1-sulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid?

The IUPAC name of N-[7-[[5-[[4-fluoro-6-[(1-sulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid (CID 137171745) is N-[7-[[5-[[4-fluoro-6-[(1-sulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid.

What is the SMILES notation for N-[7-[[5-[[4-fluoro-6-[(1-sulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid?

The canonical SMILES for N-[7-[[5-[[4-fluoro-6-[(1-sulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid is O=S(=O)(O)c1cc(/N=C(\O)c2ccccc2)c2c(O)c(/N=N/c3cc(Nc4nc(F)nc(Nc5ccc6ccccc6c5S(=O)(=O)O)n4)ccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1.

What is the InChIKey of N-[7-[[5-[[4-fluoro-6-[(1-sulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid?

The InChIKey is OAZMSUPYUHOQCH-JQOKOOLQSA-N. The full InChI is InChI=1S/C36H25FN8O14S4/c37-34-41-35(43-36(42-34)40-24-12-10-18-6-4-5-9-23(18)32(24)63(57,58)59)38-21-11-13-27(61(51,52)53)25(16-21)44-45-30-28(62(54,55)56)15-20-14-22(60(48,49)50)17-26(29(20)31(30)46)39-33(47)19-7-2-1-3-8-19/h1-17,46H,(H,39,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H2,38,40,41,42,43)/b45-44+.

What are the key properties of N-[7-[[5-[[4-fluoro-6-[(1-sulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid?

N-[7-[[5-[[4-fluoro-6-[(1-sulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid has a molecular weight of 940.90 g/mol, XLogP of 6.55, 12 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[[5-[[4-fluoro-6-[(1-sulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid is sourced from PubChem (CID 137171745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).