1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethyl-1,4-dimethylpiperazin-1-ium

C16H36N4+2 — CID 157050631

IUPAC1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethyl-1,4-dimethylpiperazin-1-ium
SMILESCC[N+]1(C)CCN(C)CC1.CC[N+]12CCN(CC1)CC2
InChIInChI=1S/C8H17N2.C8H19N2/c1-2-10-6-3-9(4-7-10)5-8-10;1-4-10(3)7-5-9(2)6-8-10/h2-8H2,1H3;4-8H2,1-3H3/q2*+1
InChIKeyAADVHPFWHMUOAH-UHFFFAOYSA-N
MW284.49 g/mol
LogP0.55
Rot. Bonds2

About 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethyl-1,4-dimethylpiperazin-1-ium

1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethyl-1,4-dimethylpiperazin-1-ium (PubChem CID 157050631) has the molecular formula C16H36N4+2 and a molecular weight of 284.49 g/mol. Its IUPAC name is 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethyl-1,4-dimethylpiperazin-1-ium.

Molecular Properties

Compound Name1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethyl-1,4-dimethylpiperazin-1-ium
PubChem CID157050631
Molecular FormulaC16H36N4+2
Molecular Weight284.49 g/mol
Exact Mass284.29
IUPAC Name1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethyl-1,4-dimethylpiperazin-1-ium
SMILESCC[N+]1(C)CCN(C)CC1.CC[N+]12CCN(CC1)CC2
InChIInChI=1S/C8H17N2.C8H19N2/c1-2-10-6-3-9(4-7-10)5-8-10;1-4-10(3)7-5-9(2)6-8-10/h2-8H2,1H3;4-8H2,1-3H3/q2*+1
InChIKeyAADVHPFWHMUOAH-UHFFFAOYSA-N
XLogP0.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.49
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethyl-1,4-dimethylpiperazin-1-ium?
The IUPAC name of 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethyl-1,4-dimethylpiperazin-1-ium (CID 157050631) is 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethyl-1,4-dimethylpiperazin-1-ium.
What is the SMILES notation for 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethyl-1,4-dimethylpiperazin-1-ium?
The canonical SMILES for 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethyl-1,4-dimethylpiperazin-1-ium is CC[N+]1(C)CCN(C)CC1.CC[N+]12CCN(CC1)CC2.
What is the InChIKey of 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethyl-1,4-dimethylpiperazin-1-ium?
The InChIKey is AADVHPFWHMUOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2.C8H19N2/c1-2-10-6-3-9(4-7-10)5-8-10;1-4-10(3)7-5-9(2)6-8-10/h2-8H2,1H3;4-8H2,1-3H3/q2*+1.
What are the key properties of 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethyl-1,4-dimethylpiperazin-1-ium?
1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethyl-1,4-dimethylpiperazin-1-ium has a molecular weight of 284.49 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethyl-1,4-dimethylpiperazin-1-ium is sourced from PubChem (CID 157050631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).