bis(1,5-diazocane);nickel(2+);dibromide

C12H28Br2N4Ni — CID 139057997

IUPACbis(1,5-diazocane);nickel(2+);dibromide
SMILESC1CNCCCNC1.C1CNCCCNC1.[Br-].[Br-].[Ni+2]
InChIInChI=1S/2C6H14N2.2BrH.Ni/c2*1-3-7-5-2-6-8-4-1;;;/h2*7-8H,1-6H2;2*1H;/q;;;;+2/p-2
InChIKeyLERROYXVITWADF-UHFFFAOYSA-L
MW446.89 g/mol
LogP-6.08
Rot. Bonds

About bis(1,5-diazocane);nickel(2+);dibromide

bis(1,5-diazocane);nickel(2+);dibromide (PubChem CID 139057997) has the molecular formula C12H28Br2N4Ni and a molecular weight of 446.89 g/mol. Its IUPAC name is bis(1,5-diazocane);nickel(2+);dibromide.

Molecular Properties

Compound Namebis(1,5-diazocane);nickel(2+);dibromide
PubChem CID139057997
Molecular FormulaC12H28Br2N4Ni
Molecular Weight446.89 g/mol
Exact Mass444.00
IUPAC Namebis(1,5-diazocane);nickel(2+);dibromide
SMILESC1CNCCCNC1.C1CNCCCNC1.[Br-].[Br-].[Ni+2]
InChIInChI=1S/2C6H14N2.2BrH.Ni/c2*1-3-7-5-2-6-8-4-1;;;/h2*7-8H,1-6H2;2*1H;/q;;;;+2/p-2
InChIKeyLERROYXVITWADF-UHFFFAOYSA-L
XLogP-6.08
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 5-6.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(1,5-diazocane);nickel(2+);dibromide?
The IUPAC name of bis(1,5-diazocane);nickel(2+);dibromide (CID 139057997) is bis(1,5-diazocane);nickel(2+);dibromide.
What is the SMILES notation for bis(1,5-diazocane);nickel(2+);dibromide?
The canonical SMILES for bis(1,5-diazocane);nickel(2+);dibromide is C1CNCCCNC1.C1CNCCCNC1.[Br-].[Br-].[Ni+2].
What is the InChIKey of bis(1,5-diazocane);nickel(2+);dibromide?
The InChIKey is LERROYXVITWADF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H14N2.2BrH.Ni/c2*1-3-7-5-2-6-8-4-1;;;/h2*7-8H,1-6H2;2*1H;/q;;;;+2/p-2.
What are the key properties of bis(1,5-diazocane);nickel(2+);dibromide?
bis(1,5-diazocane);nickel(2+);dibromide has a molecular weight of 446.89 g/mol, XLogP of -6.08, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,5-diazocane);nickel(2+);dibromide is sourced from PubChem (CID 139057997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).