bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);nitrate

C12H34N5NiO7+3 — CID 54610830

IUPACbis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);nitrate
SMILESO=[N+]([O-])[O-].OCCNCCNCC[OH2+].OCCNCCNCC[OH2+].[Ni+2]
InChIInChI=1S/2C6H16N2O2.NO3.Ni/c2*9-5-3-7-1-2-8-4-6-10;2-1(3)4;/h2*7-10H,1-6H2;;/q;;-1;+2/p+2
InChIKeyVKCAGOJLNBPFCW-UHFFFAOYSA-P
MW419.13 g/mol
LogP-4.48
Rot. Bonds14

About bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);nitrate

bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);nitrate (PubChem CID 54610830) has the molecular formula C12H34N5NiO7+3 and a molecular weight of 419.13 g/mol. Its IUPAC name is bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);nitrate.

Molecular Properties

Compound Namebis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);nitrate
PubChem CID54610830
Molecular FormulaC12H34N5NiO7+3
Molecular Weight419.13 g/mol
Exact Mass418.18
IUPAC Namebis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);nitrate
SMILESO=[N+]([O-])[O-].OCCNCCNCC[OH2+].OCCNCCNCC[OH2+].[Ni+2]
InChIInChI=1S/2C6H16N2O2.NO3.Ni/c2*9-5-3-7-1-2-8-4-6-10;2-1(3)4;/h2*7-10H,1-6H2;;/q;;-1;+2/p+2
InChIKeyVKCAGOJLNBPFCW-UHFFFAOYSA-P
XLogP-4.48
TPSA200.58 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.13
LogP ≤ 5-4.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

copper;bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nitrate
CID 54610828
2-[2-(2-hydroxyethylamino)ethylamino]ethanol;dihydrochloride
CID 87137347
carbonic acid;bis(2-(2-hydroxyethylamino)ethanol)
CID 163568127
2-(2-hydroxyethylamino)ethanol;sulfur dioxide
CID 6454530
silver;ethane-1,2-diol;nitrate
CID 87126324
bismuth;ethane-1,2-diol;trinitrate;pentahydrate
CID 158381527
2-(2-hydroxyethylamino)ethanol;propane
CID 142274456
N-(2-hydroxyethyl)nitramide;nitric acid
CID 88619388
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;2-(2-hydroxyethylamino)ethanol
CID 19827531
2-(2-hydroxyethylamino)ethanol;2-hydroxyethyl(2-oxonioethyl)azanium;sulfuric acid
CID 170844006
2-(2-hydroxyethylamino)ethanol;pentane-1,5-diol
CID 158071262
azane;ethane-1,2-diol;europium(3+);trinitrate;hydrate
CID 174777974

Frequently Asked Questions

What is the IUPAC name of bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);nitrate?
The IUPAC name of bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);nitrate (CID 54610830) is bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);nitrate.
What is the SMILES notation for bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);nitrate?
The canonical SMILES for bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);nitrate is O=[N+]([O-])[O-].OCCNCCNCC[OH2+].OCCNCCNCC[OH2+].[Ni+2].
What is the InChIKey of bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);nitrate?
The InChIKey is VKCAGOJLNBPFCW-UHFFFAOYSA-P. The full InChI is InChI=1S/2C6H16N2O2.NO3.Ni/c2*9-5-3-7-1-2-8-4-6-10;2-1(3)4;/h2*7-10H,1-6H2;;/q;;-1;+2/p+2.
What are the key properties of bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);nitrate?
bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);nitrate has a molecular weight of 419.13 g/mol, XLogP of -4.48, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);nitrate is sourced from PubChem (CID 54610830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).