bis(2-[2-hydroxyethyl(2-oxonioethyl)amino]ethyloxidanium);nickel(2+);perchlorate

C12H34ClN2NiO10+5 — CID 54606288

IUPACbis(2-[2-hydroxyethyl(2-oxonioethyl)amino]ethyloxidanium);nickel(2+);perchlorate
SMILESOCCN(CC[OH2+])CC[OH2+].OCCN(CC[OH2+])CC[OH2+].[Ni+2].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C6H15NO3.ClHO4.Ni/c2*8-4-1-7(2-5-9)3-6-10;2-1(3,4)5;/h2*8-10H,1-6H2;(H,2,3,4,5);/q;;;+2/p+3
InChIKeyCFTJQCQQSOSHDO-UHFFFAOYSA-Q
MW460.55 g/mol
LogP-9.30
Rot. Bonds12

About bis(2-[2-hydroxyethyl(2-oxonioethyl)amino]ethyloxidanium);nickel(2+);perchlorate

bis(2-[2-hydroxyethyl(2-oxonioethyl)amino]ethyloxidanium);nickel(2+);perchlorate (PubChem CID 54606288) has the molecular formula C12H34ClN2NiO10+5 and a molecular weight of 460.55 g/mol. Its IUPAC name is bis(2-[2-hydroxyethyl(2-oxonioethyl)amino]ethyloxidanium);nickel(2+);perchlorate.

Molecular Properties

Compound Namebis(2-[2-hydroxyethyl(2-oxonioethyl)amino]ethyloxidanium);nickel(2+);perchlorate
PubChem CID54606288
Molecular FormulaC12H34ClN2NiO10+5
Molecular Weight460.55 g/mol
Exact Mass459.12
IUPAC Namebis(2-[2-hydroxyethyl(2-oxonioethyl)amino]ethyloxidanium);nickel(2+);perchlorate
SMILESOCCN(CC[OH2+])CC[OH2+].OCCN(CC[OH2+])CC[OH2+].[Ni+2].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C6H15NO3.ClHO4.Ni/c2*8-4-1-7(2-5-9)3-6-10;2-1(3,4)5;/h2*8-10H,1-6H2;(H,2,3,4,5);/q;;;+2/p+3
InChIKeyCFTJQCQQSOSHDO-UHFFFAOYSA-Q
XLogP-9.30
TPSA230.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 5-9.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-hydroxyethyl(2-oxonioethyl)amino]ethyloxidanium);nickel(2+);perchlorate?
The IUPAC name of bis(2-[2-hydroxyethyl(2-oxonioethyl)amino]ethyloxidanium);nickel(2+);perchlorate (CID 54606288) is bis(2-[2-hydroxyethyl(2-oxonioethyl)amino]ethyloxidanium);nickel(2+);perchlorate.
What is the SMILES notation for bis(2-[2-hydroxyethyl(2-oxonioethyl)amino]ethyloxidanium);nickel(2+);perchlorate?
The canonical SMILES for bis(2-[2-hydroxyethyl(2-oxonioethyl)amino]ethyloxidanium);nickel(2+);perchlorate is OCCN(CC[OH2+])CC[OH2+].OCCN(CC[OH2+])CC[OH2+].[Ni+2].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of bis(2-[2-hydroxyethyl(2-oxonioethyl)amino]ethyloxidanium);nickel(2+);perchlorate?
The InChIKey is CFTJQCQQSOSHDO-UHFFFAOYSA-Q. The full InChI is InChI=1S/2C6H15NO3.ClHO4.Ni/c2*8-4-1-7(2-5-9)3-6-10;2-1(3,4)5;/h2*8-10H,1-6H2;(H,2,3,4,5);/q;;;+2/p+3.
What are the key properties of bis(2-[2-hydroxyethyl(2-oxonioethyl)amino]ethyloxidanium);nickel(2+);perchlorate?
bis(2-[2-hydroxyethyl(2-oxonioethyl)amino]ethyloxidanium);nickel(2+);perchlorate has a molecular weight of 460.55 g/mol, XLogP of -9.30, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[2-hydroxyethyl(2-oxonioethyl)amino]ethyloxidanium);nickel(2+);perchlorate is sourced from PubChem (CID 54606288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).