bis(2-aminoacetate);nickel(2+);2-pyridin-2-ylpyridine;trihydrate

C14H22N4NiO7 — CID 139054272

IUPACbis(2-aminoacetate);nickel(2+);2-pyridin-2-ylpyridine;trihydrate
SMILESNCC(=O)[O-].NCC(=O)[O-].O.O.O.[Ni+2].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.2C2H5NO2.Ni.3H2O/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*3-1-2(4)5;;;;/h1-8H;2*1,3H2,(H,4,5);;3*1H2/q;;;+2;;;/p-2
InChIKeyXBLBCOHAIKVLSV-UHFFFAOYSA-L
MW417.04 g/mol
LogP-4.94
Rot. Bonds3

About bis(2-aminoacetate);nickel(2+);2-pyridin-2-ylpyridine;trihydrate

bis(2-aminoacetate);nickel(2+);2-pyridin-2-ylpyridine;trihydrate (PubChem CID 139054272) has the molecular formula C14H22N4NiO7 and a molecular weight of 417.04 g/mol. Its IUPAC name is bis(2-aminoacetate);nickel(2+);2-pyridin-2-ylpyridine;trihydrate.

Molecular Properties

Compound Namebis(2-aminoacetate);nickel(2+);2-pyridin-2-ylpyridine;trihydrate
PubChem CID139054272
Molecular FormulaC14H22N4NiO7
Molecular Weight417.04 g/mol
Exact Mass416.08
IUPAC Namebis(2-aminoacetate);nickel(2+);2-pyridin-2-ylpyridine;trihydrate
SMILESNCC(=O)[O-].NCC(=O)[O-].O.O.O.[Ni+2].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.2C2H5NO2.Ni.3H2O/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*3-1-2(4)5;;;;/h1-8H;2*1,3H2,(H,4,5);;3*1H2/q;;;+2;;;/p-2
InChIKeyXBLBCOHAIKVLSV-UHFFFAOYSA-L
XLogP-4.94
TPSA252.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.04
LogP ≤ 5-4.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(2-aminoacetate);nickel(2+);2-pyridin-2-ylpyridine;trihydrate?
The IUPAC name of bis(2-aminoacetate);nickel(2+);2-pyridin-2-ylpyridine;trihydrate (CID 139054272) is bis(2-aminoacetate);nickel(2+);2-pyridin-2-ylpyridine;trihydrate.
What is the SMILES notation for bis(2-aminoacetate);nickel(2+);2-pyridin-2-ylpyridine;trihydrate?
The canonical SMILES for bis(2-aminoacetate);nickel(2+);2-pyridin-2-ylpyridine;trihydrate is NCC(=O)[O-].NCC(=O)[O-].O.O.O.[Ni+2].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of bis(2-aminoacetate);nickel(2+);2-pyridin-2-ylpyridine;trihydrate?
The InChIKey is XBLBCOHAIKVLSV-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H8N2.2C2H5NO2.Ni.3H2O/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*3-1-2(4)5;;;;/h1-8H;2*1,3H2,(H,4,5);;3*1H2/q;;;+2;;;/p-2.
What are the key properties of bis(2-aminoacetate);nickel(2+);2-pyridin-2-ylpyridine;trihydrate?
bis(2-aminoacetate);nickel(2+);2-pyridin-2-ylpyridine;trihydrate has a molecular weight of 417.04 g/mol, XLogP of -4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoacetate);nickel(2+);2-pyridin-2-ylpyridine;trihydrate is sourced from PubChem (CID 139054272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).