nickel(2+);4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium

C13H22N2NiO2+2 — CID 54609068

IUPACnickel(2+);4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium
SMILES[H]/[O+]=C(\C)[CH-]/C(C)=N/CC(C)/N=C(\C)[CH-]/C(C)=[O+]/[H].[Ni+2]
InChIInChI=1S/C13H20N2O2.Ni/c1-9(6-12(4)16)14-8-11(3)15-10(2)7-13(5)17;/h6-7,11H,8H2,1-5H3;/q-2;+2/p+2/b14-9+,15-10+;
InChIKeyAGIINUVUOSOZBB-ZDDKITRRSA-P
MW297.02 g/mol
LogP1.83
Rot. Bonds7

About nickel(2+);4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium

nickel(2+);4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium (PubChem CID 54609068) has the molecular formula C13H22N2NiO2+2 and a molecular weight of 297.02 g/mol. Its IUPAC name is nickel(2+);4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium.

Molecular Properties

Compound Namenickel(2+);4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium
PubChem CID54609068
Molecular FormulaC13H22N2NiO2+2
Molecular Weight297.02 g/mol
Exact Mass296.10
IUPAC Namenickel(2+);4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium
SMILES[H]/[O+]=C(\C)[CH-]/C(C)=N/CC(C)/N=C(\C)[CH-]/C(C)=[O+]/[H].[Ni+2]
InChIInChI=1S/C13H20N2O2.Ni/c1-9(6-12(4)16)14-8-11(3)15-10(2)7-13(5)17;/h6-7,11H,8H2,1-5H3;/q-2;+2/p+2/b14-9+,15-10+;
InChIKeyAGIINUVUOSOZBB-ZDDKITRRSA-P
XLogP1.83
TPSA67.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.02
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nickel(2+);4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium?
The IUPAC name of nickel(2+);4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium (CID 54609068) is nickel(2+);4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium.
What is the SMILES notation for nickel(2+);4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium?
The canonical SMILES for nickel(2+);4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium is [H]/[O+]=C(\C)[CH-]/C(C)=N/CC(C)/N=C(\C)[CH-]/C(C)=[O+]/[H].[Ni+2].
What is the InChIKey of nickel(2+);4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium?
The InChIKey is AGIINUVUOSOZBB-ZDDKITRRSA-P. The full InChI is InChI=1S/C13H20N2O2.Ni/c1-9(6-12(4)16)14-8-11(3)15-10(2)7-13(5)17;/h6-7,11H,8H2,1-5H3;/q-2;+2/p+2/b14-9+,15-10+;.
What are the key properties of nickel(2+);4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium?
nickel(2+);4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium has a molecular weight of 297.02 g/mol, XLogP of 1.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium is sourced from PubChem (CID 54609068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).