bis(2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetate);manganese;bis(oxygen(2-));diperchlorate;dihydrate

C34H46Cl2Mn2N8O16-8 — CID 139135604

IUPACbis(2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetate);manganese;bis(oxygen(2-));diperchlorate;dihydrate
SMILESCN(CCN(Cc1ccccn1)Cc1ccccn1)CC(=O)[O-].CN(CCN(Cc1ccccn1)Cc1ccccn1)CC(=O)[O-].O.O.[Mn].[Mn].[O-2].[O-2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C17H22N4O2.2ClHO4.2Mn.2H2O.2O/c2*1-20(14-17(22)23)10-11-21(12-15-6-2-4-8-18-15)13-16-7-3-5-9-19-16;2*2-1(3,4)5;;;;;;/h2*2-9H,10-14H2,1H3,(H,22,23);2*(H,2,3,4,5);;;2*1H2;;/q;;;;;;;;2*-2/p-4
InChIKeyJDPAQKYTWFHBHF-UHFFFAOYSA-J
MW1003.56 g/mol
LogP-11.08
Rot. Bonds18

About bis(2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetate);manganese;bis(oxygen(2-));diperchlorate;dihydrate

bis(2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetate);manganese;bis(oxygen(2-));diperchlorate;dihydrate (PubChem CID 139135604) has the molecular formula C34H46Cl2Mn2N8O16-8 and a molecular weight of 1003.56 g/mol. Its IUPAC name is bis(2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetate);manganese;bis(oxygen(2-));diperchlorate;dihydrate.

Molecular Properties

Compound Namebis(2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetate);manganese;bis(oxygen(2-));diperchlorate;dihydrate
PubChem CID139135604
Molecular FormulaC34H46Cl2Mn2N8O16-8
Molecular Weight1003.56 g/mol
Exact Mass1002.12
IUPAC Namebis(2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetate);manganese;bis(oxygen(2-));diperchlorate;dihydrate
SMILESCN(CCN(Cc1ccccn1)Cc1ccccn1)CC(=O)[O-].CN(CCN(Cc1ccccn1)Cc1ccccn1)CC(=O)[O-].O.O.[Mn].[Mn].[O-2].[O-2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C17H22N4O2.2ClHO4.2Mn.2H2O.2O/c2*1-20(14-17(22)23)10-11-21(12-15-6-2-4-8-18-15)13-16-7-3-5-9-19-16;2*2-1(3,4)5;;;;;;/h2*2-9H,10-14H2,1H3,(H,22,23);2*(H,2,3,4,5);;;2*1H2;;/q;;;;;;;;2*-2/p-4
InChIKeyJDPAQKYTWFHBHF-UHFFFAOYSA-J
XLogP-11.08
TPSA449.26 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.56
LogP ≤ 5-11.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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Related Compounds

{2,2'-[(1r,2r)-Cyclohexane-1,2-Diylbis{[(Pyridin-2-Yl-Kappan)methyl]imino-Kappan}]diacetato-Kappao(2-)}iron
CID 135566694
[Mn2III,IV(O)2(terpy)2(CF3CO2)2](ClO4).CH3CN
CID 139132892
Dioxidanium;2-[[6-[2-[6-[[carboxylatomethyl(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]ethyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]acetate;bis(iron(4+));oxygen(2-);bis(trifluoromethanesulfonate);dihydrate
CID 168302432
bis(iron(4+));oxygen(2-);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate);acetate;dihydrate
CID 168337876
{(S)-N-(2-{methyl[(Pyridin-2-Yl-Kappan)methyl]amino-Kappan}ethyl)-N-[(Pyridin-2-Yl-Kappan)methyl]glycinato-Kappa~2~n,O}iron(2+)
CID 135566793
Fe(1R,2R)-N,N'-Bis(2-pyridylmethyl)-N,N'-dicarboxymethyl-1,2-cyclohexanediamine
CID 137349670
{N,N'-Bis(2-pyridylmethyl)-N-carboxymethyl-N'-methyl}iron(2+)
CID 137349673
Cu-tpbn
CID 139048259
Bis-dioxo ((N,N,N',N'-tetrakis (2-pyridylmethyl-2-ol-1,3-propanediamine)-divanadium (V) Iodide dihydrate ((VO~2~)~2~ (TPHPN))I.2H~2~O
CID 139054289
bis(oxygen(2-));bis(propan-2-one);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);rhenium;tetrahexafluorophosphate;tetrahydrate
CID 139057412
Pentakis(2,6-dipyridin-2-ylpyridine);pentakis(lead(2+));decaperchlorate
CID 139060571
Di-mu-oxido-bis{bis[N,N'-bis(2-pyridylpyridyl)ethane-1,2-diamine]manganese(III,IV)} tris(perchlorate) hexahydrate
CID 139060783

Frequently Asked Questions

What is the IUPAC name of bis(2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetate);manganese;bis(oxygen(2-));diperchlorate;dihydrate?
The IUPAC name of bis(2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetate);manganese;bis(oxygen(2-));diperchlorate;dihydrate (CID 139135604) is bis(2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetate);manganese;bis(oxygen(2-));diperchlorate;dihydrate.
What is the SMILES notation for bis(2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetate);manganese;bis(oxygen(2-));diperchlorate;dihydrate?
The canonical SMILES for bis(2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetate);manganese;bis(oxygen(2-));diperchlorate;dihydrate is CN(CCN(Cc1ccccn1)Cc1ccccn1)CC(=O)[O-].CN(CCN(Cc1ccccn1)Cc1ccccn1)CC(=O)[O-].O.O.[Mn].[Mn].[O-2].[O-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-methylamino]acetate);manganese;bis(oxygen(2-));diperchlorate;dihydrate?
The InChIKey is JDPAQKYTWFHBHF-UHFFFAOYSA-J. The full InChI is InChI=1S/2C17H22N4O2.2ClHO4.2Mn.2H2O.2O/c2*1-20(14-17(22)23)10-11-21(12-15-6-2-4-8-18-15)13-16-7-3-5-9-19-16;2*2-1(3,4)5;;;;;;/h2*2-9H,10-14H2,1H3,(H,22,23);2*(H,2,3,4,5);;;2*1H2;;/q;;;;;;;;2*-2/p-4.
What are the key properties of bis(2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetate);manganese;bis(oxygen(2-));diperchlorate;dihydrate?
bis(2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetate);manganese;bis(oxygen(2-));diperchlorate;dihydrate has a molecular weight of 1003.56 g/mol, XLogP of -11.08, 18 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-methylamino]acetate);manganese;bis(oxygen(2-));diperchlorate;dihydrate is sourced from PubChem (CID 139135604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).