1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide

C22H45BrN2 — CID 11611422

IUPAC1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide
SMILESCCCCCCCCCCCCCCCC[N+]12CCN(CC1)CC2.[Br-]
InChIInChI=1S/C22H45N2.BrH/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;/h2-22H2,1H3;1H/q+1;/p-1
InChIKeyBVWUAKNLSMADAT-UHFFFAOYSA-M
MW417.52 g/mol
LogP2.62
Rot. Bonds15

About 1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide

1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide (PubChem CID 11611422) has the molecular formula C22H45BrN2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide.

Molecular Properties

Compound Name1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide
PubChem CID11611422
Molecular FormulaC22H45BrN2
Molecular Weight417.52 g/mol
Exact Mass416.28
IUPAC Name1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide
SMILESCCCCCCCCCCCCCCCC[N+]12CCN(CC1)CC2.[Br-]
InChIInChI=1S/C22H45N2.BrH/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;/h2-22H2,1H3;1H/q+1;/p-1
InChIKeyBVWUAKNLSMADAT-UHFFFAOYSA-M
XLogP2.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

Piperazine, 1,4-bis(3-piperidinoethyl)-
CID 211252
Dabco-C16
CID 11611423
1,1'-(Decane-1,10-diyl)bis(1-ethylpiperidin-1-ium) dibromide
CID 3048051
4,4'-(Decane-1,10-diyl)bis(1,1-dimethylpiperazin-1-ium) dibromide
CID 3087815
CID 432316
CID 432316
1-Hexyl-1,4-diazabicyclo[2.2.2]octan-1-ium Iodide
CID 155897203
1,4-Diazabicyclo(2.2.2)octane N,N'-distearyldiammonium
CID 194274
1,4-Di(nonyl)-1,4-diazoniabicyclo[2.2.2]octane
CID 12416683
1,4-Didodecyl-1,4-diazoniabicyclo[2.2.2]octane dibromide
CID 12416686
1-Dodecyl-1,4-diazabicyclo[2.2.2]octan-1-ium chloride
CID 71384367
4-Aza-1-azoniabicyclo[2.2.2]octane, 1-octyl-, bromide
CID 71384370
1-Methyl-1-[10-(1-methylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium
CID 3048054

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide?
The IUPAC name of 1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide (CID 11611422) is 1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide.
What is the SMILES notation for 1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide?
The canonical SMILES for 1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide is CCCCCCCCCCCCCCCC[N+]12CCN(CC1)CC2.[Br-].
What is the InChIKey of 1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide?
The InChIKey is BVWUAKNLSMADAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H45N2.BrH/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;/h2-22H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide?
1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide has a molecular weight of 417.52 g/mol, XLogP of 2.62, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide is sourced from PubChem (CID 11611422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).