dizinc;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;methanol;acetate;diperchlorate

C30H36Cl2N6O12Zn2 — CID 139154545

About dizinc;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;methanol;acetate;diperchlorate

dizinc;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;methanol;acetate;diperchlorate (PubChem CID 139154545) has the molecular formula C30H36Cl2N6O12Zn2 and a molecular weight of 874.33 g/mol. Its IUPAC name is dizinc;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;methanol;acetate;diperchlorate.

Molecular Properties

• Compound Name: dizinc;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;methanol;acetate;diperchlorate
• PubChem CID: 139154545
• Molecular Formula: C30H36Cl2N6O12Zn2
• Molecular Weight: 874.33 g/mol
• Exact Mass: 870.04
• IUPAC Name: dizinc;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;methanol;acetate;diperchlorate
• SMILES: CC(=O)[O-].CO.[O-]C(CN(Cc1ccccn1)Cc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].[Zn+2]
• InChI: InChI=1S/C27H29N6O.C2H4O2.CH4O.2ClHO4.2Zn/c34-27(21-32(17-23-9-1-5-13-28-23)18-24-10-2-6-14-29-24)22-33(19-25-11-3-7-15-30-25)20-26-12-4-8-16-31-26;1-2(3)4;1-2;2*2-1(3,4)5;;/h1-16,27H,17-22H2;1H3,(H,3,4);2H,1H3;2*(H,2,3,4,5);;/q-1;;;;;2*+2/p-3
• InChIKey: BIZNHSSFYJWFFN-UHFFFAOYSA-K
• XLogP: -8.45
• TPSA: 325.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.33
LogP ≤ 5	-8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dizinc;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;methanol;acetate;diperchlorate?

The IUPAC name of dizinc;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;methanol;acetate;diperchlorate (CID 139154545) is dizinc;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;methanol;acetate;diperchlorate.

What is the SMILES notation for dizinc;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;methanol;acetate;diperchlorate?

The canonical SMILES for dizinc;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;methanol;acetate;diperchlorate is CC(=O)[O-].CO.[O-]C(CN(Cc1ccccn1)Cc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].[Zn+2].

What is the InChIKey of dizinc;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;methanol;acetate;diperchlorate?

The InChIKey is BIZNHSSFYJWFFN-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H29N6O.C2H4O2.CH4O.2ClHO4.2Zn/c34-27(21-32(17-23-9-1-5-13-28-23)18-24-10-2-6-14-29-24)22-33(19-25-11-3-7-15-30-25)20-26-12-4-8-16-31-26;1-2(3)4;1-2;2*2-1(3,4)5;;/h1-16,27H,17-22H2;1H3,(H,3,4);2H,1H3;2*(H,2,3,4,5);;/q-1;;;;;2*+2/p-3.

What are the key properties of dizinc;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;methanol;acetate;diperchlorate?

dizinc;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;methanol;acetate;diperchlorate has a molecular weight of 874.33 g/mol, XLogP of -8.45, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for dizinc;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;methanol;acetate;diperchlorate is sourced from PubChem (CID 139154545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).