2-[[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethyl]diazenyl]-5-sulfobenzoic acid

C25H17Cl3N6O9S2 — CID 126843348

About 2-[[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethyl]diazenyl]-5-sulfobenzoic acid

2-[[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethyl]diazenyl]-5-sulfobenzoic acid (PubChem CID 126843348) has the molecular formula C25H17Cl3N6O9S2 and a molecular weight of 715.94 g/mol. Its IUPAC name is 2-[[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethyl]diazenyl]-5-sulfobenzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethyl]diazenyl]-5-sulfobenzoic acid
• PubChem CID: 126843348
• Molecular Formula: C25H17Cl3N6O9S2
• Molecular Weight: 715.94 g/mol
• Exact Mass: 713.96
• IUPAC Name: 2-[[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethyl]diazenyl]-5-sulfobenzoic acid
• SMILES: O=C(O)c1cc(S(=O)(=O)O)ccc1/N=N/C(/C=N/c1cc(S(=O)(=O)O)cc(Nc2nc(Cl)nc(Cl)c2Cl)c1O)c1ccccc1
• InChI: InChI=1S/C25H17Cl3N6O9S2/c26-20-22(27)31-25(28)32-23(20)30-18-10-14(45(41,42)43)9-17(21(18)35)29-11-19(12-4-2-1-3-5-12)34-33-16-7-6-13(44(38,39)40)8-15(16)24(36)37/h1-11,19,35H,(H,36,37)(H,30,31,32)(H,38,39,40)(H,41,42,43)/b29-11+,34-33+
• InChIKey: IHSVPGOOKIQSJN-OVXIXVAWSA-N
• XLogP: 6.31
• TPSA: 241.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.94
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethyl]diazenyl]-5-sulfobenzoic acid?

The IUPAC name of 2-[[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethyl]diazenyl]-5-sulfobenzoic acid (CID 126843348) is 2-[[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethyl]diazenyl]-5-sulfobenzoic acid.

What is the SMILES notation for 2-[[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethyl]diazenyl]-5-sulfobenzoic acid?

The canonical SMILES for 2-[[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethyl]diazenyl]-5-sulfobenzoic acid is O=C(O)c1cc(S(=O)(=O)O)ccc1/N=N/C(/C=N/c1cc(S(=O)(=O)O)cc(Nc2nc(Cl)nc(Cl)c2Cl)c1O)c1ccccc1.

What is the InChIKey of 2-[[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethyl]diazenyl]-5-sulfobenzoic acid?

The InChIKey is IHSVPGOOKIQSJN-OVXIXVAWSA-N. The full InChI is InChI=1S/C25H17Cl3N6O9S2/c26-20-22(27)31-25(28)32-23(20)30-18-10-14(45(41,42)43)9-17(21(18)35)29-11-19(12-4-2-1-3-5-12)34-33-16-7-6-13(44(38,39)40)8-15(16)24(36)37/h1-11,19,35H,(H,36,37)(H,30,31,32)(H,38,39,40)(H,41,42,43)/b29-11+,34-33+.

What are the key properties of 2-[[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethyl]diazenyl]-5-sulfobenzoic acid?

2-[[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethyl]diazenyl]-5-sulfobenzoic acid has a molecular weight of 715.94 g/mol, XLogP of 6.31, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-hydroxy-5-sulfo-3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]imino-1-phenylethyl]diazenyl]-5-sulfobenzoic acid is sourced from PubChem (CID 126843348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).