diazanium;zinc;ethane-1,2-diamine;tetraacetate

C10H28N4O8Zn — CID 172851360

IUPACdiazanium;zinc;ethane-1,2-diamine;tetraacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].NCCN.[NH4+].[NH4+].[Zn+2]
InChIInChI=1S/C2H8N2.4C2H4O2.2H3N.Zn/c3-1-2-4;4*1-2(3)4;;;/h1-4H2;4*1H3,(H,3,4);2*1H3;/q;;;;;;;+2/p-2
InChIKeyYCNBPMHHIGIHAI-UHFFFAOYSA-L
MW397.74 g/mol
LogP-5.32
Rot. Bonds1

About diazanium;zinc;ethane-1,2-diamine;tetraacetate

diazanium;zinc;ethane-1,2-diamine;tetraacetate (PubChem CID 172851360) has the molecular formula C10H28N4O8Zn and a molecular weight of 397.74 g/mol. Its IUPAC name is diazanium;zinc;ethane-1,2-diamine;tetraacetate.

Molecular Properties

Compound Namediazanium;zinc;ethane-1,2-diamine;tetraacetate
PubChem CID172851360
Molecular FormulaC10H28N4O8Zn
Molecular Weight397.74 g/mol
Exact Mass396.12
IUPAC Namediazanium;zinc;ethane-1,2-diamine;tetraacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].NCCN.[NH4+].[NH4+].[Zn+2]
InChIInChI=1S/C2H8N2.4C2H4O2.2H3N.Zn/c3-1-2-4;4*1-2(3)4;;;/h1-4H2;4*1H3,(H,3,4);2*1H3;/q;;;;;;;+2/p-2
InChIKeyYCNBPMHHIGIHAI-UHFFFAOYSA-L
XLogP-5.32
TPSA285.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.74
LogP ≤ 5-5.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

octaazanium;pentakis(ethane-1,2-diamine);tetrakis(iron(3+));icosaacetate
CID 173404224
ethane-1,2-diamine;tetrakis(iron(3+));dodecaacetate
CID 159221534
bis(ethane-1,2-diamine);platinum(2+);diacetate
CID 175317527
copper;ethane-1,2-diamine;diacetate
CID 160578350
ethane-1,2-diamine;nickel(2+);acetate
CID 23344047
disodium;ethane-1,2-diamine;diacetate;dihydrate
CID 172826063
disodium;acetic acid;ethane-1,2-diamine;diacetate
CID 91971119
zinc;ethane-1,2-diamine;carbonate
CID 88673860
calcium;sodium;acetic acid;ethane-1,2-diamine;triacetate
CID 172759124
trisodium;2-aminoacetate;diacetate
CID 20975811
2-aminoacetate;iron(3+);diacetate
CID 174987571
azanium;N'-(2-aminoethyl)ethane-1,2-diamine;iron(4+);pentaacetate
CID 157360906

Frequently Asked Questions

What is the IUPAC name of diazanium;zinc;ethane-1,2-diamine;tetraacetate?
The IUPAC name of diazanium;zinc;ethane-1,2-diamine;tetraacetate (CID 172851360) is diazanium;zinc;ethane-1,2-diamine;tetraacetate.
What is the SMILES notation for diazanium;zinc;ethane-1,2-diamine;tetraacetate?
The canonical SMILES for diazanium;zinc;ethane-1,2-diamine;tetraacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].NCCN.[NH4+].[NH4+].[Zn+2].
What is the InChIKey of diazanium;zinc;ethane-1,2-diamine;tetraacetate?
The InChIKey is YCNBPMHHIGIHAI-UHFFFAOYSA-L. The full InChI is InChI=1S/C2H8N2.4C2H4O2.2H3N.Zn/c3-1-2-4;4*1-2(3)4;;;/h1-4H2;4*1H3,(H,3,4);2*1H3;/q;;;;;;;+2/p-2.
What are the key properties of diazanium;zinc;ethane-1,2-diamine;tetraacetate?
diazanium;zinc;ethane-1,2-diamine;tetraacetate has a molecular weight of 397.74 g/mol, XLogP of -5.32, 1 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;zinc;ethane-1,2-diamine;tetraacetate is sourced from PubChem (CID 172851360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).