Bis(2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);bis(manganese(2+));diperchlorate;trihydrate

C₅₆H₆₆Cl₂Mn₂N₁₀O₁₃ — CID 139125139

About Bis(2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);bis(manganese(2+));diperchlorate;trihydrate

Bis(2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);bis(manganese(2+));diperchlorate;trihydrate (PubChem CID 139125139) has the molecular formula C₅₆H₆₆Cl₂Mn₂N₁₀O₁₃ and a molecular weight of 1267.98 g/mol. Its IUPAC name is bis(2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);bis(manganese(2+));diperchlorate;trihydrate.

Molecular Properties

• Compound Name: Bis(2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);bis(manganese(2+));diperchlorate;trihydrate
• PubChem CID: 139125139
• Molecular Formula: C₅₆H₆₆Cl₂Mn₂N₁₀O₁₃
• Molecular Weight: 1267.98 g/mol
• Exact Mass: 1266.29
• IUPAC Name: bis(2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);bis(manganese(2+));diperchlorate;trihydrate
• SMILES: Cc1ccc([O-])c(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)c1.Cc1ccc([O-])c(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)c1.O.O.O.[Mn+2].[Mn+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/2C28H31N5O.2ClHO4.2Mn.3H2O/c2*1-23-11-12-28(34)24(18-23)19-32(20-25-8-2-5-13-29-25)16-17-33(21-26-9-3-6-14-30-26)22-27-10-4-7-15-31-27;2*2-1(3,4)5;;;;;/h2*2-15,18,34H,16-17,19-22H2,1H3;2*(H,2,3,4,5);;;3*1H2/q;;;;2*+2;;;/p-4
• InChIKey: LHRBJNBKXVLFFG-UHFFFAOYSA-J
• XLogP: -4.07
• TPSA: 415.40 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1267.98
LogP ≤ 5	-4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of Bis(2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);bis(manganese(2+));diperchlorate;trihydrate?

The IUPAC name of Bis(2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);bis(manganese(2+));diperchlorate;trihydrate (CID 139125139) is bis(2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);bis(manganese(2+));diperchlorate;trihydrate.

What is the SMILES notation for Bis(2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);bis(manganese(2+));diperchlorate;trihydrate?

The canonical SMILES for Bis(2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);bis(manganese(2+));diperchlorate;trihydrate is Cc1ccc([O-])c(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)c1.Cc1ccc([O-])c(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)c1.O.O.O.[Mn+2].[Mn+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of Bis(2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);bis(manganese(2+));diperchlorate;trihydrate?

The InChIKey is LHRBJNBKXVLFFG-UHFFFAOYSA-J. The full InChI is InChI=1S/2C28H31N5O.2ClHO4.2Mn.3H2O/c2*1-23-11-12-28(34)24(18-23)19-32(20-25-8-2-5-13-29-25)16-17-33(21-26-9-3-6-14-30-26)22-27-10-4-7-15-31-27;2*2-1(3,4)5;;;;;/h2*2-15,18,34H,16-17,19-22H2,1H3;2*(H,2,3,4,5);;;3*1H2/q;;;;2*+2;;;/p-4.

What are the key properties of Bis(2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);bis(manganese(2+));diperchlorate;trihydrate?

Bis(2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);bis(manganese(2+));diperchlorate;trihydrate has a molecular weight of 1267.98 g/mol, XLogP of -4.07, 22 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);bis(manganese(2+));diperchlorate;trihydrate is sourced from PubChem (CID 139125139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139125139 — identifiers, structure, computed properties (public domain)

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