copper 4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium

C13H23CuN2O2+3 — CID 54609067

IUPACcopper 4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium
SMILES[Cu+2].[H]/[O+]=C(\C)[CH-]/C(C)=N/CC(C)/N=C(\C)C/C(C)=[O+]/[H]
InChIInChI=1S/C13H21N2O2.Cu/c1-9(6-12(4)16)14-8-11(3)15-10(2)7-13(5)17;/h6,11H,7-8H2,1-5H3;/q-1;+2/p+2/b14-9+,15-10+;
InChIKeyYZHTYTSXNOYTOR-ZDDKITRRSA-P
MW302.88 g/mol
LogP2.02
Rot. Bonds7

About copper 4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium

copper 4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium (PubChem CID 54609067) has the molecular formula C13H23CuN2O2+3 and a molecular weight of 302.88 g/mol. Its IUPAC name is copper 4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium.

Molecular Properties

Compound Namecopper 4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium
PubChem CID54609067
Molecular FormulaC13H23CuN2O2+3
Molecular Weight302.88 g/mol
Exact Mass302.10
IUPAC Namecopper 4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium
SMILES[Cu+2].[H]/[O+]=C(\C)[CH-]/C(C)=N/CC(C)/N=C(\C)C/C(C)=[O+]/[H]
InChIInChI=1S/C13H21N2O2.Cu/c1-9(6-12(4)16)14-8-11(3)15-10(2)7-13(5)17;/h6,11H,7-8H2,1-5H3;/q-1;+2/p+2/b14-9+,15-10+;
InChIKeyYZHTYTSXNOYTOR-ZDDKITRRSA-P
XLogP2.02
TPSA67.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.88
LogP ≤ 52.02
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 copper 4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium?
The IUPAC name of copper 4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium (CID 54609067) is copper 4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium.
What is the SMILES notation for copper 4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium?
The canonical SMILES for copper 4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium is [Cu+2].[H]/[O+]=C(\C)[CH-]/C(C)=N/CC(C)/N=C(\C)C/C(C)=[O+]/[H].
What is the InChIKey of copper 4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium?
The InChIKey is YZHTYTSXNOYTOR-ZDDKITRRSA-P. The full InChI is InChI=1S/C13H21N2O2.Cu/c1-9(6-12(4)16)14-8-11(3)15-10(2)7-13(5)17;/h6,11H,7-8H2,1-5H3;/q-1;+2/p+2/b14-9+,15-10+;.
What are the key properties of copper 4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium?
copper 4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium has a molecular weight of 302.88 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for copper 4-[1-(4-oxoniumylidenepentan-2-ylideneamino)propan-2-ylimino]pentan-2-ylideneoxidanium is sourced from PubChem (CID 54609067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).