1-[1-(1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane

C23H44N2+2 — CID 68516256

IUPAC1-[1-(1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane
SMILESCCCCCCCCC([N+]12CCC(CC1)CC2)[N+]12CCC(CC1)CC2
InChIInChI=1S/C23H44N2/c1-2-3-4-5-6-7-8-23(24-15-9-21(10-16-24)11-17-24)25-18-12-22(13-19-25)14-20-25/h21-23H,2-20H2,1H3/q+2
InChIKeyVKWHTFLUDOYUFO-UHFFFAOYSA-N
MW348.62 g/mol
LogP5.32
Rot. Bonds9

About 1-[1-(1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane

1-[1-(1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane (PubChem CID 68516256) has the molecular formula C23H44N2+2 and a molecular weight of 348.62 g/mol. Its IUPAC name is 1-[1-(1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[1-(1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane
PubChem CID68516256
Molecular FormulaC23H44N2+2
Molecular Weight348.62 g/mol
Exact Mass348.35
IUPAC Name1-[1-(1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane
SMILESCCCCCCCCC([N+]12CCC(CC1)CC2)[N+]12CCC(CC1)CC2
InChIInChI=1S/C23H44N2/c1-2-3-4-5-6-7-8-23(24-15-9-21(10-16-24)11-17-24)25-18-12-22(13-19-25)14-20-25/h21-23H,2-20H2,1H3/q+2
InChIKeyVKWHTFLUDOYUFO-UHFFFAOYSA-N
XLogP5.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.62
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-[1-(1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane (CID 68516256) is 1-[1-(1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[1-(1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-[1-(1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane is CCCCCCCCC([N+]12CCC(CC1)CC2)[N+]12CCC(CC1)CC2.
What is the InChIKey of 1-[1-(1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane?
The InChIKey is VKWHTFLUDOYUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2/c1-2-3-4-5-6-7-8-23(24-15-9-21(10-16-24)11-17-24)25-18-12-22(13-19-25)14-20-25/h21-23H,2-20H2,1H3/q+2.
What are the key properties of 1-[1-(1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane?
1-[1-(1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane has a molecular weight of 348.62 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 68516256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).