Bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine

C₂₇H₃₁N₅NiO₁₂ — CID 139070493

About Bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine

Bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine (PubChem CID 139070493) has the molecular formula C₂₇H₃₁N₅NiO₁₂ and a molecular weight of 676.26 g/mol. Its IUPAC name is bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine.

Molecular Properties

• Compound Name: Bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine
• PubChem CID: 139070493
• Molecular Formula: C₂₇H₃₁N₅NiO₁₂
• Molecular Weight: 676.26 g/mol
• Exact Mass: 675.13
• IUPAC Name: bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine
• SMILES: O=[N+]([O-])c1ccc([O-])c(/C=N/C(CO)(CO)CO)c1.O=[N+]([O-])c1ccc([O-])c(/C=N/C(CO)(CO)CO)c1.[Ni+2].c1ccncc1
• InChI: InChI=1S/2C11H14N2O6.C5H5N.Ni/c2*14-5-11(6-15,7-16)12-4-8-3-9(13(18)19)1-2-10(8)17;1-2-4-6-5-3-1;/h2*1-4,14-17H,5-7H2;1-5H;/q;;;+2/p-2/b2*12-4+
• InChIKey: XDBILKUXJLUNCX-FMMRTRDFSA-L
• XLogP: -1.31
• TPSA: 291.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.26
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine?

The IUPAC name of Bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine (CID 139070493) is bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine.

What is the SMILES notation for Bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine?

The canonical SMILES for Bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine is O=[N+]([O-])c1ccc([O-])c(/C=N/C(CO)(CO)CO)c1.O=[N+]([O-])c1ccc([O-])c(/C=N/C(CO)(CO)CO)c1.[Ni+2].c1ccncc1.

What is the InChIKey of Bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine?

The InChIKey is XDBILKUXJLUNCX-FMMRTRDFSA-L. The full InChI is InChI=1S/2C11H14N2O6.C5H5N.Ni/c2*14-5-11(6-15,7-16)12-4-8-3-9(13(18)19)1-2-10(8)17;1-2-4-6-5-3-1;/h2*1-4,14-17H,5-7H2;1-5H;/q;;;+2/p-2/b2*12-4+;;.

What are the key properties of Bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine?

Bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine has a molecular weight of 676.26 g/mol, XLogP of -1.31, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-4-nitrophenolate);nickel(2+);pyridine is sourced from PubChem (CID 139070493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139070493 — identifiers, structure, computed properties (public domain)

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