bis(acridin-10-ium-9-amine);bis(4-hydroxypyridine-2,6-dicarboxylate);nickel(2+);tetrahydrate

C40H36N6NiO14 — CID 139197928

About bis(acridin-10-ium-9-amine);bis(4-hydroxypyridine-2,6-dicarboxylate);nickel(2+);tetrahydrate

bis(acridin-10-ium-9-amine);bis(4-hydroxypyridine-2,6-dicarboxylate);nickel(2+);tetrahydrate (PubChem CID 139197928) has the molecular formula C40H36N6NiO14 and a molecular weight of 883.45 g/mol. Its IUPAC name is bis(acridin-10-ium-9-amine);bis(4-hydroxypyridine-2,6-dicarboxylate);nickel(2+);tetrahydrate.

Molecular Properties

• Compound Name: bis(acridin-10-ium-9-amine);bis(4-hydroxypyridine-2,6-dicarboxylate);nickel(2+);tetrahydrate
• PubChem CID: 139197928
• Molecular Formula: C40H36N6NiO14
• Molecular Weight: 883.45 g/mol
• Exact Mass: 882.16
• IUPAC Name: bis(acridin-10-ium-9-amine);bis(4-hydroxypyridine-2,6-dicarboxylate);nickel(2+);tetrahydrate
• SMILES: Nc1c2ccccc2[nH+]c2ccccc12.Nc1c2ccccc2[nH+]c2ccccc12.O.O.O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.[Ni+2]
• InChI: InChI=1S/2C13H10N2.2C7H5NO5.Ni.4H2O/c2*14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;2*9-3-1-4(6(10)11)8-5(2-3)7(12)13;;;;;/h2*1-8H,(H2,14,15);2*1-2H,(H,8,9)(H,10,11)(H,12,13);;4*1H2/q;;;;+2;;;;/p-2
• InChIKey: IFYJEGHTADJGJJ-UHFFFAOYSA-L
• XLogP: -3.49
• TPSA: 433.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.45
LogP ≤ 5	-3.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(acridin-10-ium-9-amine);bis(4-hydroxypyridine-2,6-dicarboxylate);nickel(2+);tetrahydrate?

The IUPAC name of bis(acridin-10-ium-9-amine);bis(4-hydroxypyridine-2,6-dicarboxylate);nickel(2+);tetrahydrate (CID 139197928) is bis(acridin-10-ium-9-amine);bis(4-hydroxypyridine-2,6-dicarboxylate);nickel(2+);tetrahydrate.

What is the SMILES notation for bis(acridin-10-ium-9-amine);bis(4-hydroxypyridine-2,6-dicarboxylate);nickel(2+);tetrahydrate?

The canonical SMILES for bis(acridin-10-ium-9-amine);bis(4-hydroxypyridine-2,6-dicarboxylate);nickel(2+);tetrahydrate is Nc1c2ccccc2[nH+]c2ccccc12.Nc1c2ccccc2[nH+]c2ccccc12.O.O.O.O.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.O=C([O-])c1cc(O)cc(C(=O)[O-])n1.[Ni+2].

What is the InChIKey of bis(acridin-10-ium-9-amine);bis(4-hydroxypyridine-2,6-dicarboxylate);nickel(2+);tetrahydrate?

The InChIKey is IFYJEGHTADJGJJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H10N2.2C7H5NO5.Ni.4H2O/c2*14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;2*9-3-1-4(6(10)11)8-5(2-3)7(12)13;;;;;/h2*1-8H,(H2,14,15);2*1-2H,(H,8,9)(H,10,11)(H,12,13);;4*1H2/q;;;;+2;;;;/p-2.

What are the key properties of bis(acridin-10-ium-9-amine);bis(4-hydroxypyridine-2,6-dicarboxylate);nickel(2+);tetrahydrate?

bis(acridin-10-ium-9-amine);bis(4-hydroxypyridine-2,6-dicarboxylate);nickel(2+);tetrahydrate has a molecular weight of 883.45 g/mol, XLogP of -3.49, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acridin-10-ium-9-amine);bis(4-hydroxypyridine-2,6-dicarboxylate);nickel(2+);tetrahydrate is sourced from PubChem (CID 139197928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).