5-hydroxy-2-(5-sulfobenzotriazol-2-yl)benzene-1,3-diolate;nickel(2+);2-(2,4,6-trihydroxyphenyl)benzotriazole-5-sulfonic acid

C24H16N6NiO12S2 — CID 102249837

About 5-hydroxy-2-(5-sulfobenzotriazol-2-yl)benzene-1,3-diolate;nickel(2+);2-(2,4,6-trihydroxyphenyl)benzotriazole-5-sulfonic acid

5-hydroxy-2-(5-sulfobenzotriazol-2-yl)benzene-1,3-diolate;nickel(2+);2-(2,4,6-trihydroxyphenyl)benzotriazole-5-sulfonic acid (PubChem CID 102249837) has the molecular formula C24H16N6NiO12S2 and a molecular weight of 703.25 g/mol. Its IUPAC name is 5-hydroxy-2-(5-sulfobenzotriazol-2-yl)benzene-1,3-diolate;nickel(2+);2-(2,4,6-trihydroxyphenyl)benzotriazole-5-sulfonic acid.

Molecular Properties

• Compound Name: 5-hydroxy-2-(5-sulfobenzotriazol-2-yl)benzene-1,3-diolate;nickel(2+);2-(2,4,6-trihydroxyphenyl)benzotriazole-5-sulfonic acid
• PubChem CID: 102249837
• Molecular Formula: C24H16N6NiO12S2
• Molecular Weight: 703.25 g/mol
• Exact Mass: 701.96
• IUPAC Name: 5-hydroxy-2-(5-sulfobenzotriazol-2-yl)benzene-1,3-diolate;nickel(2+);2-(2,4,6-trihydroxyphenyl)benzotriazole-5-sulfonic acid
• SMILES: O=S(=O)(O)c1ccc2nn(-c3c(O)cc(O)cc3O)nc2c1.O=S(=O)(O)c1ccc2nn(-c3c([O-])cc(O)cc3[O-])nc2c1.[Ni+2]
• InChI: InChI=1S/2C12H9N3O6S.Ni/c2*16-6-3-10(17)12(11(18)4-6)15-13-8-2-1-7(22(19,20)21)5-9(8)14-15;/h2*1-5,16-18H,(H,19,20,21);/q;;+2/p-2
• InChIKey: GRMTUQKDJXUJKT-UHFFFAOYSA-L
• XLogP: 0.30
• TPSA: 297.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.25
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(5-sulfobenzotriazol-2-yl)benzene-1,3-diolate;nickel(2+);2-(2,4,6-trihydroxyphenyl)benzotriazole-5-sulfonic acid?

The IUPAC name of 5-hydroxy-2-(5-sulfobenzotriazol-2-yl)benzene-1,3-diolate;nickel(2+);2-(2,4,6-trihydroxyphenyl)benzotriazole-5-sulfonic acid (CID 102249837) is 5-hydroxy-2-(5-sulfobenzotriazol-2-yl)benzene-1,3-diolate;nickel(2+);2-(2,4,6-trihydroxyphenyl)benzotriazole-5-sulfonic acid.

What is the SMILES notation for 5-hydroxy-2-(5-sulfobenzotriazol-2-yl)benzene-1,3-diolate;nickel(2+);2-(2,4,6-trihydroxyphenyl)benzotriazole-5-sulfonic acid?

The canonical SMILES for 5-hydroxy-2-(5-sulfobenzotriazol-2-yl)benzene-1,3-diolate;nickel(2+);2-(2,4,6-trihydroxyphenyl)benzotriazole-5-sulfonic acid is O=S(=O)(O)c1ccc2nn(-c3c(O)cc(O)cc3O)nc2c1.O=S(=O)(O)c1ccc2nn(-c3c([O-])cc(O)cc3[O-])nc2c1.[Ni+2].

What is the InChIKey of 5-hydroxy-2-(5-sulfobenzotriazol-2-yl)benzene-1,3-diolate;nickel(2+);2-(2,4,6-trihydroxyphenyl)benzotriazole-5-sulfonic acid?

The InChIKey is GRMTUQKDJXUJKT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H9N3O6S.Ni/c2*16-6-3-10(17)12(11(18)4-6)15-13-8-2-1-7(22(19,20)21)5-9(8)14-15;/h2*1-5,16-18H,(H,19,20,21);/q;;+2/p-2.

What are the key properties of 5-hydroxy-2-(5-sulfobenzotriazol-2-yl)benzene-1,3-diolate;nickel(2+);2-(2,4,6-trihydroxyphenyl)benzotriazole-5-sulfonic acid?

5-hydroxy-2-(5-sulfobenzotriazol-2-yl)benzene-1,3-diolate;nickel(2+);2-(2,4,6-trihydroxyphenyl)benzotriazole-5-sulfonic acid has a molecular weight of 703.25 g/mol, XLogP of 0.30, 4 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-2-(5-sulfobenzotriazol-2-yl)benzene-1,3-diolate;nickel(2+);2-(2,4,6-trihydroxyphenyl)benzotriazole-5-sulfonic acid is sourced from PubChem (CID 102249837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).