bis(2-(2-aminoethylamino)ethyloxidanium);nickel(2+);nitrate

C8H26N5NiO5+3 — CID 54600464

IUPACbis(2-(2-aminoethylamino)ethyloxidanium);nickel(2+);nitrate
SMILESNCCNCC[OH2+].NCCNCC[OH2+].O=[N+]([O-])[O-].[Ni+2]
InChIInChI=1S/2C4H12N2O.NO3.Ni/c2*5-1-2-6-3-4-7;2-1(3)4;/h2*6-7H,1-5H2;;/q;;-1;+2/p+2
InChIKeyWTBJTIWVDXVYBO-UHFFFAOYSA-P
MW331.02 g/mol
LogP-3.72
Rot. Bonds8

About bis(2-(2-aminoethylamino)ethyloxidanium);nickel(2+);nitrate

bis(2-(2-aminoethylamino)ethyloxidanium);nickel(2+);nitrate (PubChem CID 54600464) has the molecular formula C8H26N5NiO5+3 and a molecular weight of 331.02 g/mol. Its IUPAC name is bis(2-(2-aminoethylamino)ethyloxidanium);nickel(2+);nitrate.

Molecular Properties

Compound Namebis(2-(2-aminoethylamino)ethyloxidanium);nickel(2+);nitrate
PubChem CID54600464
Molecular FormulaC8H26N5NiO5+3
Molecular Weight331.02 g/mol
Exact Mass330.13
IUPAC Namebis(2-(2-aminoethylamino)ethyloxidanium);nickel(2+);nitrate
SMILESNCCNCC[OH2+].NCCNCC[OH2+].O=[N+]([O-])[O-].[Ni+2]
InChIInChI=1S/2C4H12N2O.NO3.Ni/c2*5-1-2-6-3-4-7;2-1(3)4;/h2*6-7H,1-5H2;;/q;;-1;+2/p+2
InChIKeyWTBJTIWVDXVYBO-UHFFFAOYSA-P
XLogP-3.72
TPSA188.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.02
LogP ≤ 5-3.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of bis(2-(2-aminoethylamino)ethyloxidanium);nickel(2+);nitrate?
The IUPAC name of bis(2-(2-aminoethylamino)ethyloxidanium);nickel(2+);nitrate (CID 54600464) is bis(2-(2-aminoethylamino)ethyloxidanium);nickel(2+);nitrate.
What is the SMILES notation for bis(2-(2-aminoethylamino)ethyloxidanium);nickel(2+);nitrate?
The canonical SMILES for bis(2-(2-aminoethylamino)ethyloxidanium);nickel(2+);nitrate is NCCNCC[OH2+].NCCNCC[OH2+].O=[N+]([O-])[O-].[Ni+2].
What is the InChIKey of bis(2-(2-aminoethylamino)ethyloxidanium);nickel(2+);nitrate?
The InChIKey is WTBJTIWVDXVYBO-UHFFFAOYSA-P. The full InChI is InChI=1S/2C4H12N2O.NO3.Ni/c2*5-1-2-6-3-4-7;2-1(3)4;/h2*6-7H,1-5H2;;/q;;-1;+2/p+2.
What are the key properties of bis(2-(2-aminoethylamino)ethyloxidanium);nickel(2+);nitrate?
bis(2-(2-aminoethylamino)ethyloxidanium);nickel(2+);nitrate has a molecular weight of 331.02 g/mol, XLogP of -3.72, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2-aminoethylamino)ethyloxidanium);nickel(2+);nitrate is sourced from PubChem (CID 54600464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).