bis(4-methylbenzene-1,2-dithiolate);nickel(3+);tetrabutylazanium

C30H48NNiS4 — CID 86280311

IUPACbis(4-methylbenzene-1,2-dithiolate);nickel(3+);tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Cc1ccc([S-])c([S-])c1.Cc1ccc([S-])c([S-])c1.[Ni+3]
InChIInChI=1S/C16H36N.2C7H8S2.Ni/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-5-2-3-6(8)7(9)4-5;/h5-16H2,1-4H3;2*2-4,8-9H,1H3;/q+1;;;+3/p-4
InChIKeyOGDOOYYRRAJVOI-UHFFFAOYSA-J
MW609.68 g/mol
LogP8.61
Rot. Bonds12

About bis(4-methylbenzene-1,2-dithiolate);nickel(3+);tetrabutylazanium

bis(4-methylbenzene-1,2-dithiolate);nickel(3+);tetrabutylazanium (PubChem CID 86280311) has the molecular formula C30H48NNiS4 and a molecular weight of 609.68 g/mol. Its IUPAC name is bis(4-methylbenzene-1,2-dithiolate);nickel(3+);tetrabutylazanium.

Molecular Properties

Compound Namebis(4-methylbenzene-1,2-dithiolate);nickel(3+);tetrabutylazanium
PubChem CID86280311
Molecular FormulaC30H48NNiS4
Molecular Weight609.68 g/mol
Exact Mass608.20
IUPAC Namebis(4-methylbenzene-1,2-dithiolate);nickel(3+);tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Cc1ccc([S-])c([S-])c1.Cc1ccc([S-])c([S-])c1.[Ni+3]
InChIInChI=1S/C16H36N.2C7H8S2.Ni/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-5-2-3-6(8)7(9)4-5;/h5-16H2,1-4H3;2*2-4,8-9H,1H3;/q+1;;;+3/p-4
InChIKeyOGDOOYYRRAJVOI-UHFFFAOYSA-J
XLogP8.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.68
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

tetrabutylazanium hydroxide
CID 2723671
benzenethiolate;tetrabutylazanium
CID 11772529
tetrabutylazanium;1,2-xylene
CID 69453766
tributyl-[(4-methylphenyl)methyl]azanium chloride
CID 19429992
tris(oxygen(2-));ruthenium(6+);tetrabutylazanium;hydroxide
CID 21458250
azane;phosphane;tetrabutylazanium;hydroxide
CID 174846228
tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide
CID 15376281
bis(tetrabutylazanium);1,2,4,5-tetrazine-3,6-dithiolate
CID 54762057
4-methylbenzoate;tetrabutylazanium
CID 66598661
tetrabutylazanium;pentahydrate
CID 173386676
butyl(tripentyl)azanium
CID 14022644
dodecane;tetrabutylazanium
CID 173225937

Frequently Asked Questions

What is the IUPAC name of bis(4-methylbenzene-1,2-dithiolate);nickel(3+);tetrabutylazanium?
The IUPAC name of bis(4-methylbenzene-1,2-dithiolate);nickel(3+);tetrabutylazanium (CID 86280311) is bis(4-methylbenzene-1,2-dithiolate);nickel(3+);tetrabutylazanium.
What is the SMILES notation for bis(4-methylbenzene-1,2-dithiolate);nickel(3+);tetrabutylazanium?
The canonical SMILES for bis(4-methylbenzene-1,2-dithiolate);nickel(3+);tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.Cc1ccc([S-])c([S-])c1.Cc1ccc([S-])c([S-])c1.[Ni+3].
What is the InChIKey of bis(4-methylbenzene-1,2-dithiolate);nickel(3+);tetrabutylazanium?
The InChIKey is OGDOOYYRRAJVOI-UHFFFAOYSA-J. The full InChI is InChI=1S/C16H36N.2C7H8S2.Ni/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-5-2-3-6(8)7(9)4-5;/h5-16H2,1-4H3;2*2-4,8-9H,1H3;/q+1;;;+3/p-4.
What are the key properties of bis(4-methylbenzene-1,2-dithiolate);nickel(3+);tetrabutylazanium?
bis(4-methylbenzene-1,2-dithiolate);nickel(3+);tetrabutylazanium has a molecular weight of 609.68 g/mol, XLogP of 8.61, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylbenzene-1,2-dithiolate);nickel(3+);tetrabutylazanium is sourced from PubChem (CID 86280311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).