bis(N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine);manganese;manganese(3+);bis(oxygen(2-));triperchlorate;hexahydrate

C28H48Cl3Mn2N8O20-4 — CID 139060783

About bis(N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine);manganese;manganese(3+);bis(oxygen(2-));triperchlorate;hexahydrate

bis(N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine);manganese;manganese(3+);bis(oxygen(2-));triperchlorate;hexahydrate (PubChem CID 139060783) has the molecular formula C28H48Cl3Mn2N8O20-4 and a molecular weight of 1032.96 g/mol. Its IUPAC name is bis(N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine);manganese;manganese(3+);bis(oxygen(2-));triperchlorate;hexahydrate.

Molecular Properties

• Compound Name: bis(N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine);manganese;manganese(3+);bis(oxygen(2-));triperchlorate;hexahydrate
• PubChem CID: 139060783
• Molecular Formula: C28H48Cl3Mn2N8O20-4
• Molecular Weight: 1032.96 g/mol
• Exact Mass: 1031.08
• IUPAC Name: bis(N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine);manganese;manganese(3+);bis(oxygen(2-));triperchlorate;hexahydrate
• SMILES: O.O.O.O.O.O.[Mn+3].[Mn].[O-2].[O-2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(CNCCNCc2ccccn2)nc1.c1ccc(CNCCNCc2ccccn2)nc1
• InChI: InChI=1S/2C14H18N4.3ClHO4.2Mn.6H2O.2O/c2*1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14;3*2-1(3,4)5;;;;;;;;;;/h2*1-8,15-16H,9-12H2;3*(H,2,3,4,5);;;6*1H2;;/q;;;;;;+3;;;;;;;2*-2/p-3
• InChIKey: CTJNQUZNEBQISV-UHFFFAOYSA-K
• XLogP: -16.75
• TPSA: 622.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.96
LogP ≤ 5	-16.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine);manganese;manganese(3+);bis(oxygen(2-));triperchlorate;hexahydrate?

The IUPAC name of bis(N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine);manganese;manganese(3+);bis(oxygen(2-));triperchlorate;hexahydrate (CID 139060783) is bis(N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine);manganese;manganese(3+);bis(oxygen(2-));triperchlorate;hexahydrate.

What is the SMILES notation for bis(N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine);manganese;manganese(3+);bis(oxygen(2-));triperchlorate;hexahydrate?

The canonical SMILES for bis(N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine);manganese;manganese(3+);bis(oxygen(2-));triperchlorate;hexahydrate is O.O.O.O.O.O.[Mn+3].[Mn].[O-2].[O-2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(CNCCNCc2ccccn2)nc1.c1ccc(CNCCNCc2ccccn2)nc1.

What is the InChIKey of bis(N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine);manganese;manganese(3+);bis(oxygen(2-));triperchlorate;hexahydrate?

The InChIKey is CTJNQUZNEBQISV-UHFFFAOYSA-K. The full InChI is InChI=1S/2C14H18N4.3ClHO4.2Mn.6H2O.2O/c2*1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14;3*2-1(3,4)5;;;;;;;;;;/h2*1-8,15-16H,9-12H2;3*(H,2,3,4,5);;;6*1H2;;/q;;;;;;+3;;;;;;;2*-2/p-3.

What are the key properties of bis(N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine);manganese;manganese(3+);bis(oxygen(2-));triperchlorate;hexahydrate?

bis(N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine);manganese;manganese(3+);bis(oxygen(2-));triperchlorate;hexahydrate has a molecular weight of 1032.96 g/mol, XLogP of -16.75, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine);manganese;manganese(3+);bis(oxygen(2-));triperchlorate;hexahydrate is sourced from PubChem (CID 139060783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).