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

C12H34ClN4NiO8+3 — CID 54604511

IUPACbis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);perchlorate
SMILESOCCNCCNCC[OH2+].OCCNCCNCC[OH2+].[Ni+2].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C6H16N2O2.ClHO4.Ni/c2*9-5-3-7-1-2-8-4-6-10;2-1(3,4)5;/h2*7-10H,1-6H2;(H,2,3,4,5);/q;;;+2/p+1
InChIKeyHQTAEXOAZTYDMI-UHFFFAOYSA-O
MW456.57 g/mol
LogP-8.99
Rot. Bonds14

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

bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);perchlorate (PubChem CID 54604511) has the molecular formula C12H34ClN4NiO8+3 and a molecular weight of 456.57 g/mol. Its IUPAC name is bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);perchlorate.

Molecular Properties

Compound Namebis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);perchlorate
PubChem CID54604511
Molecular FormulaC12H34ClN4NiO8+3
Molecular Weight456.57 g/mol
Exact Mass455.14
IUPAC Namebis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);perchlorate
SMILESOCCNCCNCC[OH2+].OCCNCCNCC[OH2+].[Ni+2].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C6H16N2O2.ClHO4.Ni/c2*9-5-3-7-1-2-8-4-6-10;2-1(3,4)5;/h2*7-10H,1-6H2;(H,2,3,4,5);/q;;;+2/p+1
InChIKeyHQTAEXOAZTYDMI-UHFFFAOYSA-O
XLogP-8.99
TPSA226.62 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 5-8.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);perchlorate?
The IUPAC name of bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);perchlorate (CID 54604511) is bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);perchlorate.
What is the SMILES notation for bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);perchlorate?
The canonical SMILES for bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);perchlorate is OCCNCCNCC[OH2+].OCCNCCNCC[OH2+].[Ni+2].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);perchlorate?
The InChIKey is HQTAEXOAZTYDMI-UHFFFAOYSA-O. The full InChI is InChI=1S/2C6H16N2O2.ClHO4.Ni/c2*9-5-3-7-1-2-8-4-6-10;2-1(3,4)5;/h2*7-10H,1-6H2;(H,2,3,4,5);/q;;;+2/p+1.
What are the key properties of bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);perchlorate?
bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);perchlorate has a molecular weight of 456.57 g/mol, XLogP of -8.99, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[2-(2-hydroxyethylamino)ethylamino]ethyloxidanium);nickel(2+);perchlorate is sourced from PubChem (CID 54604511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).