1-hexadecyl-1-azoniabicyclo[2.2.2]octane

C23H46N+ — CID 10404783

IUPAC1-hexadecyl-1-azoniabicyclo[2.2.2]octane
SMILESCCCCCCCCCCCCCCCC[N+]12CCC(CC1)CC2
InChIInChI=1S/C23H46N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-20-16-23(17-21-24)18-22-24/h23H,2-22H2,1H3/q+1
InChIKeyWXODQNDPAVGMPZ-UHFFFAOYSA-N
MW336.63 g/mol
LogP7.10
Rot. Bonds15

About 1-hexadecyl-1-azoniabicyclo[2.2.2]octane

1-hexadecyl-1-azoniabicyclo[2.2.2]octane (PubChem CID 10404783) has the molecular formula C23H46N+ and a molecular weight of 336.63 g/mol. Its IUPAC name is 1-hexadecyl-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-hexadecyl-1-azoniabicyclo[2.2.2]octane
PubChem CID10404783
Molecular FormulaC23H46N+
Molecular Weight336.63 g/mol
Exact Mass336.36
IUPAC Name1-hexadecyl-1-azoniabicyclo[2.2.2]octane
SMILESCCCCCCCCCCCCCCCC[N+]12CCC(CC1)CC2
InChIInChI=1S/C23H46N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-20-16-23(17-21-24)18-22-24/h23H,2-22H2,1H3/q+1
InChIKeyWXODQNDPAVGMPZ-UHFFFAOYSA-N
XLogP7.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.63
LogP ≤ 57.10
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'}

Analyze 1-hexadecyl-1-azoniabicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-1-azoniabicyclo[2.2.2]octane bromide
CID 71437460
1-propyl-1-azoniabicyclo[2.2.2]octane
CID 14642664
1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 102232931
1-octyl-4-[(E)-4-(4-octyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)but-2-enyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 162703008
2-iodo-1-octyl-1-azoniabicyclo[2.2.2]octane
CID 22461623
1,1-didecylaziridin-1-ium
CID 87392693
trioctyl-[3-[4-[3-(trioctylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]azanium tetrabromide
CID 10260794
1-[17-(1-ethylpiperazin-1-ium-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane
CID 170214856
1-hexyl-1,2-dimethylpiperidin-1-ium
CID 160754103
1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
CID 101485350
bicyclo[2.2.1]heptane;heptane
CID 161465006
1-nonadecyl-1-octadecylpyrrolidin-1-ium
CID 69388372

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-hexadecyl-1-azoniabicyclo[2.2.2]octane (CID 10404783) is 1-hexadecyl-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-hexadecyl-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-hexadecyl-1-azoniabicyclo[2.2.2]octane is CCCCCCCCCCCCCCCC[N+]12CCC(CC1)CC2.
What is the InChIKey of 1-hexadecyl-1-azoniabicyclo[2.2.2]octane?
The InChIKey is WXODQNDPAVGMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-20-16-23(17-21-24)18-22-24/h23H,2-22H2,1H3/q+1.
What are the key properties of 1-hexadecyl-1-azoniabicyclo[2.2.2]octane?
1-hexadecyl-1-azoniabicyclo[2.2.2]octane has a molecular weight of 336.63 g/mol, XLogP of 7.10, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 10404783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).