bis(2-[bis(2-hydroxyethyl)amino]ethanol);nickel(2+);sulfate

C12H30N2NiO10S — CID 139076858

IUPACbis(2-[bis(2-hydroxyethyl)amino]ethanol);nickel(2+);sulfate
SMILESO=S(=O)([O-])[O-].OCCN(CCO)CCO.OCCN(CCO)CCO.[Ni+2]
InChIInChI=1S/2C6H15NO3.Ni.H2O4S/c2*8-4-1-7(2-5-9)3-6-10;;1-5(2,3)4/h2*8-10H,1-6H2;;(H2,1,2,3,4)/q;;+2;/p-2
InChIKeyPXNYBJBPZOKXBR-UHFFFAOYSA-L
MW453.14 g/mol
LogP-4.81
Rot. Bonds12

About bis(2-[bis(2-hydroxyethyl)amino]ethanol);nickel(2+);sulfate

bis(2-[bis(2-hydroxyethyl)amino]ethanol);nickel(2+);sulfate (PubChem CID 139076858) has the molecular formula C12H30N2NiO10S and a molecular weight of 453.14 g/mol. Its IUPAC name is bis(2-[bis(2-hydroxyethyl)amino]ethanol);nickel(2+);sulfate.

Molecular Properties

Compound Namebis(2-[bis(2-hydroxyethyl)amino]ethanol);nickel(2+);sulfate
PubChem CID139076858
Molecular FormulaC12H30N2NiO10S
Molecular Weight453.14 g/mol
Exact Mass452.10
IUPAC Namebis(2-[bis(2-hydroxyethyl)amino]ethanol);nickel(2+);sulfate
SMILESO=S(=O)([O-])[O-].OCCN(CCO)CCO.OCCN(CCO)CCO.[Ni+2]
InChIInChI=1S/2C6H15NO3.Ni.H2O4S/c2*8-4-1-7(2-5-9)3-6-10;;1-5(2,3)4/h2*8-10H,1-6H2;;(H2,1,2,3,4)/q;;+2;/p-2
InChIKeyPXNYBJBPZOKXBR-UHFFFAOYSA-L
XLogP-4.81
TPSA208.12 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500453.14
LogP ≤ 5-4.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-[bis(2-hydroxyethyl)amino]ethanol);nickel(2+);sulfate?
The IUPAC name of bis(2-[bis(2-hydroxyethyl)amino]ethanol);nickel(2+);sulfate (CID 139076858) is bis(2-[bis(2-hydroxyethyl)amino]ethanol);nickel(2+);sulfate.
What is the SMILES notation for bis(2-[bis(2-hydroxyethyl)amino]ethanol);nickel(2+);sulfate?
The canonical SMILES for bis(2-[bis(2-hydroxyethyl)amino]ethanol);nickel(2+);sulfate is O=S(=O)([O-])[O-].OCCN(CCO)CCO.OCCN(CCO)CCO.[Ni+2].
What is the InChIKey of bis(2-[bis(2-hydroxyethyl)amino]ethanol);nickel(2+);sulfate?
The InChIKey is PXNYBJBPZOKXBR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H15NO3.Ni.H2O4S/c2*8-4-1-7(2-5-9)3-6-10;;1-5(2,3)4/h2*8-10H,1-6H2;;(H2,1,2,3,4)/q;;+2;/p-2.
What are the key properties of bis(2-[bis(2-hydroxyethyl)amino]ethanol);nickel(2+);sulfate?
bis(2-[bis(2-hydroxyethyl)amino]ethanol);nickel(2+);sulfate has a molecular weight of 453.14 g/mol, XLogP of -4.81, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[bis(2-hydroxyethyl)amino]ethanol);nickel(2+);sulfate is sourced from PubChem (CID 139076858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).