zinc;tetrakis(piperidin-1-ide);thiocyanic acid

C21H41N5SZn-2 — CID 54605103

IUPACzinc;tetrakis(piperidin-1-ide);thiocyanic acid
SMILESC1CC[N-]CC1.C1CC[N-]CC1.C1CC[N-]CC1.C1CC[N-]CC1.N#CS.[Zn+2]
InChIInChI=1S/4C5H10N.CHNS.Zn/c4*1-2-4-6-5-3-1;2-1-3;/h4*1-5H2;3H;/q4*-1;;+2
InChIKeySMIPBISAPQFZET-UHFFFAOYSA-N
MW461.05 g/mol
LogP6.57
Rot. Bonds

About zinc;tetrakis(piperidin-1-ide);thiocyanic acid

zinc;tetrakis(piperidin-1-ide);thiocyanic acid (PubChem CID 54605103) has the molecular formula C21H41N5SZn-2 and a molecular weight of 461.05 g/mol. Its IUPAC name is zinc;tetrakis(piperidin-1-ide);thiocyanic acid.

Molecular Properties

Compound Namezinc;tetrakis(piperidin-1-ide);thiocyanic acid
PubChem CID54605103
Molecular FormulaC21H41N5SZn-2
Molecular Weight461.05 g/mol
Exact Mass459.24
IUPAC Namezinc;tetrakis(piperidin-1-ide);thiocyanic acid
SMILESC1CC[N-]CC1.C1CC[N-]CC1.C1CC[N-]CC1.C1CC[N-]CC1.N#CS.[Zn+2]
InChIInChI=1S/4C5H10N.CHNS.Zn/c4*1-2-4-6-5-3-1;2-1-3;/h4*1-5H2;3H;/q4*-1;;+2
InChIKeySMIPBISAPQFZET-UHFFFAOYSA-N
XLogP6.57
TPSA80.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.05
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

lithium azanidacycloheptane
CID 11105324
iron(3+);piperidin-1-ide
CID 150983339
iron(4+);tetrakis(piperidin-1-ide)
CID 54611926
azanidacycloheptane;tungsten
CID 156681038
molybdenum(2+);piperidin-1-ide;pyrrolidin-1-ide
CID 151025303
carbanide;piperidin-1-ide;titanium(3+)
CID 20687678
cobalt;bis(piperidin-1-ide);diisothiocyanate
CID 54610742
bis(piperidin-1-ide);trichlororhodium
CID 54604493
difluorozirconium(2+);bis(piperidin-1-ide)
CID 173243334
nickel(2+);1,4,8,11-tetrazanidacyclopentadecane
CID 50896977
carbon monoxide;chromium(6+);pyrrolidin-1-ide
CID 4210612
octanonacontasodium;thiocyanic acid
CID 173362917

Frequently Asked Questions

What is the IUPAC name of zinc;tetrakis(piperidin-1-ide);thiocyanic acid?
The IUPAC name of zinc;tetrakis(piperidin-1-ide);thiocyanic acid (CID 54605103) is zinc;tetrakis(piperidin-1-ide);thiocyanic acid.
What is the SMILES notation for zinc;tetrakis(piperidin-1-ide);thiocyanic acid?
The canonical SMILES for zinc;tetrakis(piperidin-1-ide);thiocyanic acid is C1CC[N-]CC1.C1CC[N-]CC1.C1CC[N-]CC1.C1CC[N-]CC1.N#CS.[Zn+2].
What is the InChIKey of zinc;tetrakis(piperidin-1-ide);thiocyanic acid?
The InChIKey is SMIPBISAPQFZET-UHFFFAOYSA-N. The full InChI is InChI=1S/4C5H10N.CHNS.Zn/c4*1-2-4-6-5-3-1;2-1-3;/h4*1-5H2;3H;/q4*-1;;+2.
What are the key properties of zinc;tetrakis(piperidin-1-ide);thiocyanic acid?
zinc;tetrakis(piperidin-1-ide);thiocyanic acid has a molecular weight of 461.05 g/mol, XLogP of 6.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;tetrakis(piperidin-1-ide);thiocyanic acid is sourced from PubChem (CID 54605103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).