1-(2-cyclohexylethyl)-4-aza-1-azoniabicyclo[2.2.2]octane

C14H27N2+ — CID 59866943

IUPAC1-(2-cyclohexylethyl)-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESC1CCC(CC[N+]23CCN(CC2)CC3)CC1
InChIInChI=1S/C14H27N2/c1-2-4-14(5-3-1)6-10-16-11-7-15(8-12-16)9-13-16/h14H,1-13H2/q+1
InChIKeyKGEGEAZNZUMUNT-UHFFFAOYSA-N
MW223.38 g/mol
LogP2.10
Rot. Bonds3

About 1-(2-cyclohexylethyl)-4-aza-1-azoniabicyclo[2.2.2]octane

1-(2-cyclohexylethyl)-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 59866943) has the molecular formula C14H27N2+ and a molecular weight of 223.38 g/mol. Its IUPAC name is 1-(2-cyclohexylethyl)-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(2-cyclohexylethyl)-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID59866943
Molecular FormulaC14H27N2+
Molecular Weight223.38 g/mol
Exact Mass223.22
IUPAC Name1-(2-cyclohexylethyl)-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESC1CCC(CC[N+]23CCN(CC2)CC3)CC1
InChIInChI=1S/C14H27N2/c1-2-4-14(5-3-1)6-10-16-11-7-15(8-12-16)9-13-16/h14H,1-13H2/q+1
InChIKeyKGEGEAZNZUMUNT-UHFFFAOYSA-N
XLogP2.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(2-cyclohexylethyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-(2-cyclohexylethyl)-4-aza-1-azoniabicyclo[2.2.2]octane (CID 59866943) is 1-(2-cyclohexylethyl)-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(2-cyclohexylethyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-(2-cyclohexylethyl)-4-aza-1-azoniabicyclo[2.2.2]octane is C1CCC(CC[N+]23CCN(CC2)CC3)CC1.
What is the InChIKey of 1-(2-cyclohexylethyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is KGEGEAZNZUMUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N2/c1-2-4-14(5-3-1)6-10-16-11-7-15(8-12-16)9-13-16/h14H,1-13H2/q+1.
What are the key properties of 1-(2-cyclohexylethyl)-4-aza-1-azoniabicyclo[2.2.2]octane?
1-(2-cyclohexylethyl)-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 223.38 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylethyl)-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 59866943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).