2-iodo-1-octyl-1-azoniabicyclo[2.2.2]octane

C15H29IN+ — CID 22461623

IUPAC2-iodo-1-octyl-1-azoniabicyclo[2.2.2]octane
SMILESCCCCCCCC[N+]12CCC(CC1)CC2I
InChIInChI=1S/C15H29IN/c1-2-3-4-5-6-7-10-17-11-8-14(9-12-17)13-15(17)16/h14-15H,2-13H2,1H3/q+1
InChIKeyXMYCXEITAWKHHH-UHFFFAOYSA-N
MW350.31 g/mol
LogP4.74
Rot. Bonds7

About 2-iodo-1-octyl-1-azoniabicyclo[2.2.2]octane

2-iodo-1-octyl-1-azoniabicyclo[2.2.2]octane (PubChem CID 22461623) has the molecular formula C15H29IN+ and a molecular weight of 350.31 g/mol. Its IUPAC name is 2-iodo-1-octyl-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-iodo-1-octyl-1-azoniabicyclo[2.2.2]octane
PubChem CID22461623
Molecular FormulaC15H29IN+
Molecular Weight350.31 g/mol
Exact Mass350.13
IUPAC Name2-iodo-1-octyl-1-azoniabicyclo[2.2.2]octane
SMILESCCCCCCCC[N+]12CCC(CC1)CC2I
InChIInChI=1S/C15H29IN/c1-2-3-4-5-6-7-10-17-11-8-14(9-12-17)13-15(17)16/h14-15H,2-13H2,1H3/q+1
InChIKeyXMYCXEITAWKHHH-UHFFFAOYSA-N
XLogP4.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-hexadecyl-1-azoniabicyclo[2.2.2]octane
CID 10404783
bicyclo[2.2.1]heptane;heptane
CID 161465006
1-undecyl-4,7-diaza-1-azoniatricyclo[5.2.1.04,10]decane
CID 139070204
1,1-didecylaziridin-1-ium
CID 87392693
[(2R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-2-yl] N-butyl-N-phenylcarbamate
CID 150822716
(4S,7R)-1-hexyl-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane
CID 53344480
1-hexyl-1,2-dimethylpiperidin-1-ium
CID 160754103
1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
CID 101485350
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-butyl-1-azoniabicyclo[2.2.2]octane bromide
CID 71437460
adamantane;hexane
CID 157109132
(3aS,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium
CID 98573301

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-octyl-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 2-iodo-1-octyl-1-azoniabicyclo[2.2.2]octane (CID 22461623) is 2-iodo-1-octyl-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 2-iodo-1-octyl-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 2-iodo-1-octyl-1-azoniabicyclo[2.2.2]octane is CCCCCCCC[N+]12CCC(CC1)CC2I.
What is the InChIKey of 2-iodo-1-octyl-1-azoniabicyclo[2.2.2]octane?
The InChIKey is XMYCXEITAWKHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29IN/c1-2-3-4-5-6-7-10-17-11-8-14(9-12-17)13-15(17)16/h14-15H,2-13H2,1H3/q+1.
What are the key properties of 2-iodo-1-octyl-1-azoniabicyclo[2.2.2]octane?
2-iodo-1-octyl-1-azoniabicyclo[2.2.2]octane has a molecular weight of 350.31 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-octyl-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 22461623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).