bis(nickel(2+));6-[2-(1,4,8,11-tetrazanidacyclotetradec-6-yl)ethyl]-1,4,8,11-tetrazanidacyclotetradecane

C22H42N8Ni2-4 — CID 50896978

IUPACbis(nickel(2+));6-[2-(1,4,8,11-tetrazanidacyclotetradec-6-yl)ethyl]-1,4,8,11-tetrazanidacyclotetradecane
SMILESC1C[N-]CC[N-]CC(CCC2C[N-]CC[N-]CCC[N-]CC[N-]C2)C[N-]CC[N-]C1.[Ni+2].[Ni+2]
InChIInChI=1S/C22H42N8.2Ni/c1-5-23-9-13-27-17-21(18-28-14-10-24-6-1)3-4-22-19-29-15-11-25-7-2-8-26-12-16-30-20-22;;/h21-22H,1-20H2;;/q-8;2*+2
InChIKeyWHULXOOMUVPRNL-UHFFFAOYSA-N
MW536.02 g/mol
LogP4.79
Rot. Bonds3

About bis(nickel(2+));6-[2-(1,4,8,11-tetrazanidacyclotetradec-6-yl)ethyl]-1,4,8,11-tetrazanidacyclotetradecane

bis(nickel(2+));6-[2-(1,4,8,11-tetrazanidacyclotetradec-6-yl)ethyl]-1,4,8,11-tetrazanidacyclotetradecane (PubChem CID 50896978) has the molecular formula C22H42N8Ni2-4 and a molecular weight of 536.02 g/mol. Its IUPAC name is bis(nickel(2+));6-[2-(1,4,8,11-tetrazanidacyclotetradec-6-yl)ethyl]-1,4,8,11-tetrazanidacyclotetradecane.

Molecular Properties

Compound Namebis(nickel(2+));6-[2-(1,4,8,11-tetrazanidacyclotetradec-6-yl)ethyl]-1,4,8,11-tetrazanidacyclotetradecane
PubChem CID50896978
Molecular FormulaC22H42N8Ni2-4
Molecular Weight536.02 g/mol
Exact Mass534.23
IUPAC Namebis(nickel(2+));6-[2-(1,4,8,11-tetrazanidacyclotetradec-6-yl)ethyl]-1,4,8,11-tetrazanidacyclotetradecane
SMILESC1C[N-]CC[N-]CC(CCC2C[N-]CC[N-]CCC[N-]CC[N-]C2)C[N-]CC[N-]C1.[Ni+2].[Ni+2]
InChIInChI=1S/C22H42N8.2Ni/c1-5-23-9-13-27-17-21(18-28-14-10-24-6-1)3-4-22-19-29-15-11-25-7-2-8-26-12-16-30-20-22;;/h21-22H,1-20H2;;/q-8;2*+2
InChIKeyWHULXOOMUVPRNL-UHFFFAOYSA-N
XLogP4.79
TPSA112.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.02
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

nickel(2+);1,4,8,11-tetrazanidacyclopentadecane
CID 50896977
3-ethylpiperidin-1-ide;rhenium
CID 156837154
chromium(3+);propane;1,4,8,12-tetrazanidacyclopentadecane;hydrate
CID 131857936
lithium azanidacycloheptane
CID 11105324
iron(3+);piperidin-1-ide
CID 150983339
iron(4+);tetrakis(piperidin-1-ide)
CID 54611926
potassium;carbanide;N-(piperidin-1-id-3-ylmethyl)acetamide
CID 153349366
potassium piperidin-1-id-4-amine
CID 162754508
piperidin-1-id-3-ylazanide;tris(yttrium)
CID 58376224
2-(2-cyclohexylethyl)cyclopropan-1-amine
CID 131112009
azanidacyclopropane;palladium
CID 174648688
carbon monoxide;chromium(6+);pyrrolidin-1-ide
CID 4210612

Frequently Asked Questions

What is the IUPAC name of bis(nickel(2+));6-[2-(1,4,8,11-tetrazanidacyclotetradec-6-yl)ethyl]-1,4,8,11-tetrazanidacyclotetradecane?
The IUPAC name of bis(nickel(2+));6-[2-(1,4,8,11-tetrazanidacyclotetradec-6-yl)ethyl]-1,4,8,11-tetrazanidacyclotetradecane (CID 50896978) is bis(nickel(2+));6-[2-(1,4,8,11-tetrazanidacyclotetradec-6-yl)ethyl]-1,4,8,11-tetrazanidacyclotetradecane.
What is the SMILES notation for bis(nickel(2+));6-[2-(1,4,8,11-tetrazanidacyclotetradec-6-yl)ethyl]-1,4,8,11-tetrazanidacyclotetradecane?
The canonical SMILES for bis(nickel(2+));6-[2-(1,4,8,11-tetrazanidacyclotetradec-6-yl)ethyl]-1,4,8,11-tetrazanidacyclotetradecane is C1C[N-]CC[N-]CC(CCC2C[N-]CC[N-]CCC[N-]CC[N-]C2)C[N-]CC[N-]C1.[Ni+2].[Ni+2].
What is the InChIKey of bis(nickel(2+));6-[2-(1,4,8,11-tetrazanidacyclotetradec-6-yl)ethyl]-1,4,8,11-tetrazanidacyclotetradecane?
The InChIKey is WHULXOOMUVPRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N8.2Ni/c1-5-23-9-13-27-17-21(18-28-14-10-24-6-1)3-4-22-19-29-15-11-25-7-2-8-26-12-16-30-20-22;;/h21-22H,1-20H2;;/q-8;2*+2.
What are the key properties of bis(nickel(2+));6-[2-(1,4,8,11-tetrazanidacyclotetradec-6-yl)ethyl]-1,4,8,11-tetrazanidacyclotetradecane?
bis(nickel(2+));6-[2-(1,4,8,11-tetrazanidacyclotetradec-6-yl)ethyl]-1,4,8,11-tetrazanidacyclotetradecane has a molecular weight of 536.02 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(nickel(2+));6-[2-(1,4,8,11-tetrazanidacyclotetradec-6-yl)ethyl]-1,4,8,11-tetrazanidacyclotetradecane is sourced from PubChem (CID 50896978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).