zinc;1-(methylamino)ethanol;diperchlorate;hexahydrate

C3H21Cl2NO15Zn — CID 173116183

IUPACzinc;1-(methylamino)ethanol;diperchlorate;hexahydrate
SMILESCNC(C)O.O.O.O.O.O.O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2]
InChIInChI=1S/C3H9NO.2ClHO4.6H2O.Zn/c1-3(5)4-2;2*2-1(3,4)5;;;;;;;/h3-5H,1-2H3;2*(H,2,3,4,5);6*1H2;/q;;;;;;;;;+2/p-2
InChIKeyZHKWLJGZHXOMCB-UHFFFAOYSA-L
MW447.49 g/mol
LogP-14.92
Rot. Bonds1

About zinc;1-(methylamino)ethanol;diperchlorate;hexahydrate

zinc;1-(methylamino)ethanol;diperchlorate;hexahydrate (PubChem CID 173116183) has the molecular formula C3H21Cl2NO15Zn and a molecular weight of 447.49 g/mol. Its IUPAC name is zinc;1-(methylamino)ethanol;diperchlorate;hexahydrate.

Molecular Properties

Compound Namezinc;1-(methylamino)ethanol;diperchlorate;hexahydrate
PubChem CID173116183
Molecular FormulaC3H21Cl2NO15Zn
Molecular Weight447.49 g/mol
Exact Mass444.96
IUPAC Namezinc;1-(methylamino)ethanol;diperchlorate;hexahydrate
SMILESCNC(C)O.O.O.O.O.O.O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2]
InChIInChI=1S/C3H9NO.2ClHO4.6H2O.Zn/c1-3(5)4-2;2*2-1(3,4)5;;;;;;;/h3-5H,1-2H3;2*(H,2,3,4,5);6*1H2;/q;;;;;;;;;+2/p-2
InChIKeyZHKWLJGZHXOMCB-UHFFFAOYSA-L
XLogP-14.92
TPSA405.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 5-14.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(methylamino)ethanol;hydroiodide
CID 173051300
bis(dihydroxy(oxo)phosphanium);1-(methylamino)ethanol
CID 88831052
N-methylacetamide;1-(methylamino)ethanol
CID 159501218
zinc;diperchlorate;dihydrate
CID 91886263
(2S,3R)-2-(methylamino)butane-1,3-diol
CID 59886106
1-(methylamino)ethanol;propanoic acid
CID 173051443
hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium;1-(methylamino)ethanol
CID 88831056
ethane-1,1-diol;hydrate
CID 86643495
(2R,3R)-butane-2,3-diol;(2R,3S)-butane-2,3-diol
CID 161487042
1-aminobutan-1-ol;1-(methylamino)ethanol
CID 157231135
1-(sulfanylamino)ethanol
CID 57315702
(1S)-1-[[(1S)-1-hydroxyethyl]amino]ethanol
CID 93481820

Frequently Asked Questions

What is the IUPAC name of zinc;1-(methylamino)ethanol;diperchlorate;hexahydrate?
The IUPAC name of zinc;1-(methylamino)ethanol;diperchlorate;hexahydrate (CID 173116183) is zinc;1-(methylamino)ethanol;diperchlorate;hexahydrate.
What is the SMILES notation for zinc;1-(methylamino)ethanol;diperchlorate;hexahydrate?
The canonical SMILES for zinc;1-(methylamino)ethanol;diperchlorate;hexahydrate is CNC(C)O.O.O.O.O.O.O.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].
What is the InChIKey of zinc;1-(methylamino)ethanol;diperchlorate;hexahydrate?
The InChIKey is ZHKWLJGZHXOMCB-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H9NO.2ClHO4.6H2O.Zn/c1-3(5)4-2;2*2-1(3,4)5;;;;;;;/h3-5H,1-2H3;2*(H,2,3,4,5);6*1H2;/q;;;;;;;;;+2/p-2.
What are the key properties of zinc;1-(methylamino)ethanol;diperchlorate;hexahydrate?
zinc;1-(methylamino)ethanol;diperchlorate;hexahydrate has a molecular weight of 447.49 g/mol, XLogP of -14.92, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;1-(methylamino)ethanol;diperchlorate;hexahydrate is sourced from PubChem (CID 173116183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).