bis(nickel(2+));2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane

C20H46N8Ni2+4 — CID 6395739

IUPACbis(nickel(2+));2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane
SMILESC1CNCCNCCCNC(C2CNCCCNCCNCCCN2)CNC1.[Ni+2].[Ni+2]
InChIInChI=1S/C20H46N8.2Ni/c1-5-21-13-15-23-7-3-11-27-19(17-25-9-1)20-18-26-10-2-6-22-14-16-24-8-4-12-28-20;;/h19-28H,1-18H2;;/q;2*+2
InChIKeyKFLIMWIJBKRJPA-UHFFFAOYSA-N
MW516.03 g/mol
LogP-1.98
Rot. Bonds1

About bis(nickel(2+));2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane

bis(nickel(2+));2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane (PubChem CID 6395739) has the molecular formula C20H46N8Ni2+4 and a molecular weight of 516.03 g/mol. Its IUPAC name is bis(nickel(2+));2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Namebis(nickel(2+));2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane
PubChem CID6395739
Molecular FormulaC20H46N8Ni2+4
Molecular Weight516.03 g/mol
Exact Mass514.25
IUPAC Namebis(nickel(2+));2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane
SMILESC1CNCCNCCCNC(C2CNCCCNCCNCCCN2)CNC1.[Ni+2].[Ni+2]
InChIInChI=1S/C20H46N8.2Ni/c1-5-21-13-15-23-7-3-11-27-19(17-25-9-1)20-18-26-10-2-6-22-14-16-24-8-4-12-28-20;;/h19-28H,1-18H2;;/q;2*+2
InChIKeyKFLIMWIJBKRJPA-UHFFFAOYSA-N
XLogP-1.98
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.03
LogP ≤ 5-1.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

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2-pyrrolidin-2-ylpiperazine
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(1S,14S)-2,6,9,13-tetrazabicyclo[12.4.0]octadecane
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CID 12014113
1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane
CID 23302195
1,4,7,10-tetrazacyclotridecane
CID 11478723
1,4,8,11-tetrazacyclotetradecane;1,4,7-triazonane
CID 159801771
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CID 22400875
3-methyl-1,4,7,10-tetrazacyclotridecane
CID 134246892
1,4,8,11-tetrazacyclotetradec-2-ylmethanol;tetrahydrobromide
CID 19755995
bis(1,5-diazocane);nickel(2+);dibromide
CID 139057997

Frequently Asked Questions

What is the IUPAC name of bis(nickel(2+));2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of bis(nickel(2+));2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane (CID 6395739) is bis(nickel(2+));2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for bis(nickel(2+));2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for bis(nickel(2+));2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane is C1CNCCNCCCNC(C2CNCCCNCCNCCCN2)CNC1.[Ni+2].[Ni+2].
What is the InChIKey of bis(nickel(2+));2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is KFLIMWIJBKRJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H46N8.2Ni/c1-5-21-13-15-23-7-3-11-27-19(17-25-9-1)20-18-26-10-2-6-22-14-16-24-8-4-12-28-20;;/h19-28H,1-18H2;;/q;2*+2.
What are the key properties of bis(nickel(2+));2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane?
bis(nickel(2+));2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 516.03 g/mol, XLogP of -1.98, 1 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(nickel(2+));2-(1,4,8,11-tetrazacyclotetradec-2-yl)-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 6395739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).