1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3-fluoro-2-methylpropyl]-4-aza-1-azoniabicyclo[2.2.2]octane

C17H33FN4+2 — CID 58381730

IUPAC1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3-fluoro-2-methylpropyl]-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESCC(CF)(C[N+]12CCN(CC1)CC2)C[N+]12CCN(CC1)CC2
InChIInChI=1S/C17H33FN4/c1-17(14-18,15-21-8-2-19(3-9-21)4-10-21)16-22-11-5-20(6-12-22)7-13-22/h2-16H2,1H3/q+2
InChIKeyGJGPZEYYBVBXMW-UHFFFAOYSA-N
MW312.48 g/mol
LogP0.25
Rot. Bonds5

About 1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3-fluoro-2-methylpropyl]-4-aza-1-azoniabicyclo[2.2.2]octane

1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3-fluoro-2-methylpropyl]-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 58381730) has the molecular formula C17H33FN4+2 and a molecular weight of 312.48 g/mol. Its IUPAC name is 1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3-fluoro-2-methylpropyl]-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3-fluoro-2-methylpropyl]-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID58381730
Molecular FormulaC17H33FN4+2
Molecular Weight312.48 g/mol
Exact Mass312.27
IUPAC Name1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3-fluoro-2-methylpropyl]-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESCC(CF)(C[N+]12CCN(CC1)CC2)C[N+]12CCN(CC1)CC2
InChIInChI=1S/C17H33FN4/c1-17(14-18,15-21-8-2-19(3-9-21)4-10-21)16-22-11-5-20(6-12-22)7-13-22/h2-16H2,1H3/q+2
InChIKeyGJGPZEYYBVBXMW-UHFFFAOYSA-N
XLogP0.25
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 50.25
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-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3-fluoro-2-methylpropyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3-fluoro-2-methylpropyl]-4-aza-1-azoniabicyclo[2.2.2]octane (CID 58381730) is 1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3-fluoro-2-methylpropyl]-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3-fluoro-2-methylpropyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3-fluoro-2-methylpropyl]-4-aza-1-azoniabicyclo[2.2.2]octane is CC(CF)(C[N+]12CCN(CC1)CC2)C[N+]12CCN(CC1)CC2.
What is the InChIKey of 1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3-fluoro-2-methylpropyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is GJGPZEYYBVBXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33FN4/c1-17(14-18,15-21-8-2-19(3-9-21)4-10-21)16-22-11-5-20(6-12-22)7-13-22/h2-16H2,1H3/q+2.
What are the key properties of 1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3-fluoro-2-methylpropyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3-fluoro-2-methylpropyl]-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 312.48 g/mol, XLogP of 0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3-fluoro-2-methylpropyl]-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 58381730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).