bis(acridin-10-ium-9-amine);nickel(2+);bis(pyridine-2,6-dicarboxylate);trihydrate

C40H34N6NiO11 — CID 139078943

About bis(acridin-10-ium-9-amine);nickel(2+);bis(pyridine-2,6-dicarboxylate);trihydrate

bis(acridin-10-ium-9-amine);nickel(2+);bis(pyridine-2,6-dicarboxylate);trihydrate (PubChem CID 139078943) has the molecular formula C40H34N6NiO11 and a molecular weight of 833.44 g/mol. Its IUPAC name is bis(acridin-10-ium-9-amine);nickel(2+);bis(pyridine-2,6-dicarboxylate);trihydrate.

Molecular Properties

• Compound Name: bis(acridin-10-ium-9-amine);nickel(2+);bis(pyridine-2,6-dicarboxylate);trihydrate
• PubChem CID: 139078943
• Molecular Formula: C40H34N6NiO11
• Molecular Weight: 833.44 g/mol
• Exact Mass: 832.16
• IUPAC Name: bis(acridin-10-ium-9-amine);nickel(2+);bis(pyridine-2,6-dicarboxylate);trihydrate
• SMILES: Nc1c2ccccc2[nH+]c2ccccc12.Nc1c2ccccc2[nH+]c2ccccc12.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Ni+2]
• InChI: InChI=1S/2C13H10N2.2C7H5NO4.Ni.3H2O/c2*14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h2*1-8H,(H2,14,15);2*1-3H,(H,9,10)(H,11,12);;3*1H2/q;;;;+2;;;/p-2
• InChIKey: SYNGCXJHDYWTJV-UHFFFAOYSA-L
• XLogP: -2.08
• TPSA: 361.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.44
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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);nickel(2+);bis(pyridine-2,6-dicarboxylate);trihydrate?

The IUPAC name of bis(acridin-10-ium-9-amine);nickel(2+);bis(pyridine-2,6-dicarboxylate);trihydrate (CID 139078943) is bis(acridin-10-ium-9-amine);nickel(2+);bis(pyridine-2,6-dicarboxylate);trihydrate.

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

The canonical SMILES for bis(acridin-10-ium-9-amine);nickel(2+);bis(pyridine-2,6-dicarboxylate);trihydrate is Nc1c2ccccc2[nH+]c2ccccc12.Nc1c2ccccc2[nH+]c2ccccc12.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Ni+2].

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

The InChIKey is SYNGCXJHDYWTJV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H10N2.2C7H5NO4.Ni.3H2O/c2*14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h2*1-8H,(H2,14,15);2*1-3H,(H,9,10)(H,11,12);;3*1H2/q;;;;+2;;;/p-2.

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

bis(acridin-10-ium-9-amine);nickel(2+);bis(pyridine-2,6-dicarboxylate);trihydrate has a molecular weight of 833.44 g/mol, XLogP of -2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acridin-10-ium-9-amine);nickel(2+);bis(pyridine-2,6-dicarboxylate);trihydrate is sourced from PubChem (CID 139078943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).