3H-dithiole;nickel(2+);tetraethylazanium

C11H24NNiS2+3 — CID 175766341

IUPAC3H-dithiole;nickel(2+);tetraethylazanium
SMILESC1=CSSC1.CC[N+](CC)(CC)CC.[Ni+2]
InChIInChI=1S/C8H20N.C3H4S2.Ni/c1-5-9(6-2,7-3)8-4;1-2-4-5-3-1;/h5-8H2,1-4H3;1-2H,3H2;/q+1;;+2
InChIKeyVEJACWGCEKEPKA-UHFFFAOYSA-N
MW293.15 g/mol
LogP3.78
Rot. Bonds4

About 3H-dithiole;nickel(2+);tetraethylazanium

3H-dithiole;nickel(2+);tetraethylazanium (PubChem CID 175766341) has the molecular formula C11H24NNiS2+3 and a molecular weight of 293.15 g/mol. Its IUPAC name is 3H-dithiole;nickel(2+);tetraethylazanium.

Molecular Properties

Compound Name3H-dithiole;nickel(2+);tetraethylazanium
PubChem CID175766341
Molecular FormulaC11H24NNiS2+3
Molecular Weight293.15 g/mol
Exact Mass292.07
IUPAC Name3H-dithiole;nickel(2+);tetraethylazanium
SMILESC1=CSSC1.CC[N+](CC)(CC)CC.[Ni+2]
InChIInChI=1S/C8H20N.C3H4S2.Ni/c1-5-9(6-2,7-3)8-4;1-2-4-5-3-1;/h5-8H2,1-4H3;1-2H,3H2;/q+1;;+2
InChIKeyVEJACWGCEKEPKA-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3H-dithiole;nickel(2+);tetraethylazanium?
The IUPAC name of 3H-dithiole;nickel(2+);tetraethylazanium (CID 175766341) is 3H-dithiole;nickel(2+);tetraethylazanium.
What is the SMILES notation for 3H-dithiole;nickel(2+);tetraethylazanium?
The canonical SMILES for 3H-dithiole;nickel(2+);tetraethylazanium is C1=CSSC1.CC[N+](CC)(CC)CC.[Ni+2].
What is the InChIKey of 3H-dithiole;nickel(2+);tetraethylazanium?
The InChIKey is VEJACWGCEKEPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N.C3H4S2.Ni/c1-5-9(6-2,7-3)8-4;1-2-4-5-3-1;/h5-8H2,1-4H3;1-2H,3H2;/q+1;;+2.
What are the key properties of 3H-dithiole;nickel(2+);tetraethylazanium?
3H-dithiole;nickel(2+);tetraethylazanium has a molecular weight of 293.15 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-dithiole;nickel(2+);tetraethylazanium is sourced from PubChem (CID 175766341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).