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

C40H34N6O11Zn — CID 139083399

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

zinc;bis(acridin-10-ium-9-amine);bis(pyridine-2,6-dicarboxylate);trihydrate (PubChem CID 139083399) has the molecular formula C40H34N6O11Zn and a molecular weight of 840.13 g/mol. Its IUPAC name is zinc;bis(acridin-10-ium-9-amine);bis(pyridine-2,6-dicarboxylate);trihydrate.

Molecular Properties

• Compound Name: zinc;bis(acridin-10-ium-9-amine);bis(pyridine-2,6-dicarboxylate);trihydrate
• PubChem CID: 139083399
• Molecular Formula: C40H34N6O11Zn
• Molecular Weight: 840.13 g/mol
• Exact Mass: 838.16
• IUPAC Name: zinc;bis(acridin-10-ium-9-amine);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.[Zn+2]
• InChI: InChI=1S/2C13H10N2.2C7H5NO4.3H2O.Zn/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: KNWPXLHPVMTBHX-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	840.13
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;bis(acridin-10-ium-9-amine);bis(pyridine-2,6-dicarboxylate);trihydrate?

The IUPAC name of zinc;bis(acridin-10-ium-9-amine);bis(pyridine-2,6-dicarboxylate);trihydrate (CID 139083399) is zinc;bis(acridin-10-ium-9-amine);bis(pyridine-2,6-dicarboxylate);trihydrate.

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

The canonical SMILES for zinc;bis(acridin-10-ium-9-amine);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.[Zn+2].

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

The InChIKey is KNWPXLHPVMTBHX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H10N2.2C7H5NO4.3H2O.Zn/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 zinc;bis(acridin-10-ium-9-amine);bis(pyridine-2,6-dicarboxylate);trihydrate?

zinc;bis(acridin-10-ium-9-amine);bis(pyridine-2,6-dicarboxylate);trihydrate has a molecular weight of 840.13 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 zinc;bis(acridin-10-ium-9-amine);bis(pyridine-2,6-dicarboxylate);trihydrate is sourced from PubChem (CID 139083399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).