dizinc;2,6-bis[[2-methoxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate

C31H41F6N4O7PZn2 — CID 139157496

IUPACdizinc;2,6-bis[[2-methoxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate
SMILESCC(=O)[O-].CC(=O)[O-].COCCN(Cc1ccccn1)Cc1cc(C)cc(CN(CCOC)Cc2ccccn2)c1[O-].F[P-](F)(F)(F)(F)F.[Zn+2].[Zn+2]
InChIInChI=1S/C27H36N4O3.2C2H4O2.F6P.2Zn/c1-22-16-23(18-30(12-14-33-2)20-25-8-4-6-10-28-25)27(32)24(17-22)19-31(13-15-34-3)21-26-9-5-7-11-29-26;2*1-2(3)4;1-7(2,3,4,5)6;;/h4-11,16-17,32H,12-15,18-21H2,1-3H3;2*1H3,(H,3,4);;;/q;;;-1;2*+2/p-3
InChIKeyHFDGMEDNTPEYEL-UHFFFAOYSA-K
MW857.43 g/mol
LogP4.05
Rot. Bonds14

About dizinc;2,6-bis[[2-methoxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate

dizinc;2,6-bis[[2-methoxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate (PubChem CID 139157496) has the molecular formula C31H41F6N4O7PZn2 and a molecular weight of 857.43 g/mol. Its IUPAC name is dizinc;2,6-bis[[2-methoxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate.

Molecular Properties

Compound Namedizinc;2,6-bis[[2-methoxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate
PubChem CID139157496
Molecular FormulaC31H41F6N4O7PZn2
Molecular Weight857.43 g/mol
Exact Mass854.12
IUPAC Namedizinc;2,6-bis[[2-methoxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate
SMILESCC(=O)[O-].CC(=O)[O-].COCCN(Cc1ccccn1)Cc1cc(C)cc(CN(CCOC)Cc2ccccn2)c1[O-].F[P-](F)(F)(F)(F)F.[Zn+2].[Zn+2]
InChIInChI=1S/C27H36N4O3.2C2H4O2.F6P.2Zn/c1-22-16-23(18-30(12-14-33-2)20-25-8-4-6-10-28-25)27(32)24(17-22)19-31(13-15-34-3)21-26-9-5-7-11-29-26;2*1-2(3)4;1-7(2,3,4,5)6;;/h4-11,16-17,32H,12-15,18-21H2,1-3H3;2*1H3,(H,3,4);;;/q;;;-1;2*+2/p-3
InChIKeyHFDGMEDNTPEYEL-UHFFFAOYSA-K
XLogP4.05
TPSA154.04 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Dicopper;bis(2-[[[2-hydroxy-3-(trifluoromethyl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate);diacetate
CID 139170910
2-[[(3,5-Dimethyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);zirconium(4+)
CID 139039284
Di(2-picolyl)(2-hydroxylato-3,5-di-tert-butyl-benzyl)amin-zink-acetat
CID 139133615
Dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate
CID 139142105
2-[[Bis(pyridin-2-ylmethyl)amino]methyl]phenolate;molybdenum;bis(oxygen(2-));hexafluorophosphate
CID 139148857
2-[[2-(Dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanolate;nickel(2+);nickel(3+);acetate;diisothiocyanate
CID 139154466
2-[[2-(Dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate
CID 139155755
2-[[2-(Diethylamino)ethyl-methylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate;hydrate
CID 139155763
Dizinc;4-methyl-2,6-bis[[2-phenoxyethyl(pyridin-2-ylmethyl)amino]methyl]phenolate;diacetate;hexafluorophosphate
CID 139157497
Dizinc;2,6-bis[[2-methoxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;diacetate;hexafluorophosphate
CID 139157498
Acetatoaqua{4,4',6,6'-tetra-tert-butyl-2,2'-[(2-pyridylmethyl)iminodimethylene]diphenolato}manganese(III) ethanol solvate
CID 168309862
2,6-Bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;ethoxyethane;bis(manganese(3+));diacetate;perchlorate
CID 168337192

Frequently Asked Questions

What is the IUPAC name of dizinc;2,6-bis[[2-methoxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate?
The IUPAC name of dizinc;2,6-bis[[2-methoxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate (CID 139157496) is dizinc;2,6-bis[[2-methoxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate.
What is the SMILES notation for dizinc;2,6-bis[[2-methoxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate?
The canonical SMILES for dizinc;2,6-bis[[2-methoxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate is CC(=O)[O-].CC(=O)[O-].COCCN(Cc1ccccn1)Cc1cc(C)cc(CN(CCOC)Cc2ccccn2)c1[O-].F[P-](F)(F)(F)(F)F.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;2,6-bis[[2-methoxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate?
The InChIKey is HFDGMEDNTPEYEL-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H36N4O3.2C2H4O2.F6P.2Zn/c1-22-16-23(18-30(12-14-33-2)20-25-8-4-6-10-28-25)27(32)24(17-22)19-31(13-15-34-3)21-26-9-5-7-11-29-26;2*1-2(3)4;1-7(2,3,4,5)6;;/h4-11,16-17,32H,12-15,18-21H2,1-3H3;2*1H3,(H,3,4);;;/q;;;-1;2*+2/p-3.
What are the key properties of dizinc;2,6-bis[[2-methoxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate?
dizinc;2,6-bis[[2-methoxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate has a molecular weight of 857.43 g/mol, XLogP of 4.05, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;2,6-bis[[2-methoxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate is sourced from PubChem (CID 139157496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).