tetrakis(4-methylpiperidin-1-ide);nickel;dithiocyanate

C26H48N6NiS2-6 — CID 54602171

IUPACtetrakis(4-methylpiperidin-1-ide);nickel;dithiocyanate
SMILESCC1CC[N-]CC1.CC1CC[N-]CC1.CC1CC[N-]CC1.CC1CC[N-]CC1.N#C[S-].N#C[S-].[Ni]
InChIInChI=1S/4C6H12N.2CHNS.Ni/c4*1-6-2-4-7-5-3-6;2*2-1-3;/h4*6H,2-5H2,1H3;2*3H;/q4*-1;;;/p-2
InChIKeyILPLEUGZQXMFTD-UHFFFAOYSA-L
MW567.54 g/mol
LogP7.19
Rot. Bonds

About tetrakis(4-methylpiperidin-1-ide);nickel;dithiocyanate

tetrakis(4-methylpiperidin-1-ide);nickel;dithiocyanate (PubChem CID 54602171) has the molecular formula C26H48N6NiS2-6 and a molecular weight of 567.54 g/mol. Its IUPAC name is tetrakis(4-methylpiperidin-1-ide);nickel;dithiocyanate.

Molecular Properties

Compound Nametetrakis(4-methylpiperidin-1-ide);nickel;dithiocyanate
PubChem CID54602171
Molecular FormulaC26H48N6NiS2-6
Molecular Weight567.54 g/mol
Exact Mass566.28
IUPAC Nametetrakis(4-methylpiperidin-1-ide);nickel;dithiocyanate
SMILESCC1CC[N-]CC1.CC1CC[N-]CC1.CC1CC[N-]CC1.CC1CC[N-]CC1.N#C[S-].N#C[S-].[Ni]
InChIInChI=1S/4C6H12N.2CHNS.Ni/c4*1-6-2-4-7-5-3-6;2*2-1-3;/h4*6H,2-5H2,1H3;2*3H;/q4*-1;;;/p-2
InChIKeyILPLEUGZQXMFTD-UHFFFAOYSA-L
XLogP7.19
TPSA103.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.54
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(4-methylpiperidin-1-ide);nickel;dithiocyanate?
The IUPAC name of tetrakis(4-methylpiperidin-1-ide);nickel;dithiocyanate (CID 54602171) is tetrakis(4-methylpiperidin-1-ide);nickel;dithiocyanate.
What is the SMILES notation for tetrakis(4-methylpiperidin-1-ide);nickel;dithiocyanate?
The canonical SMILES for tetrakis(4-methylpiperidin-1-ide);nickel;dithiocyanate is CC1CC[N-]CC1.CC1CC[N-]CC1.CC1CC[N-]CC1.CC1CC[N-]CC1.N#C[S-].N#C[S-].[Ni].
What is the InChIKey of tetrakis(4-methylpiperidin-1-ide);nickel;dithiocyanate?
The InChIKey is ILPLEUGZQXMFTD-UHFFFAOYSA-L. The full InChI is InChI=1S/4C6H12N.2CHNS.Ni/c4*1-6-2-4-7-5-3-6;2*2-1-3;/h4*6H,2-5H2,1H3;2*3H;/q4*-1;;;/p-2.
What are the key properties of tetrakis(4-methylpiperidin-1-ide);nickel;dithiocyanate?
tetrakis(4-methylpiperidin-1-ide);nickel;dithiocyanate has a molecular weight of 567.54 g/mol, XLogP of 7.19, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-methylpiperidin-1-ide);nickel;dithiocyanate is sourced from PubChem (CID 54602171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).