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

C56H66Cl2Mn2N10O13 — CID 139125139

IUPACbis(2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);bis(manganese(2+));diperchlorate;trihydrate
SMILESCc1ccc([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-]
InChIInChI=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
InChIKeyLHRBJNBKXVLFFG-UHFFFAOYSA-J
MW1267.98 g/mol
LogP-4.07
Rot. Bonds22

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 Namebis(2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);bis(manganese(2+));diperchlorate;trihydrate
PubChem CID139125139
Molecular FormulaC56H66Cl2Mn2N10O13
Molecular Weight1267.98 g/mol
Exact Mass1266.29
IUPAC Namebis(2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);bis(manganese(2+));diperchlorate;trihydrate
SMILESCc1ccc([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-]
InChIInChI=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
InChIKeyLHRBJNBKXVLFFG-UHFFFAOYSA-J
XLogP-4.07
TPSA415.40 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001267.98
LogP ≤ 5-4.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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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).