1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride

C13H19ClN2 — CID 2828915

IUPAC1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride
SMILES[Cl-].c1ccc(C[N+]23CCN(CC2)CC3)cc1
InChIInChI=1S/C13H19N2.ClH/c1-2-4-13(5-3-1)12-15-9-6-14(7-10-15)8-11-15;/h1-5H,6-12H2;1H/q+1;/p-1
InChIKeyODZKVEGPRVUTRY-UHFFFAOYSA-M
MW238.76 g/mol
LogP-1.66
Rot. Bonds2

About 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride

1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride (PubChem CID 2828915) has the molecular formula C13H19ClN2 and a molecular weight of 238.76 g/mol. Its IUPAC name is 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride.

Molecular Properties

Compound Name1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride
PubChem CID2828915
Molecular FormulaC13H19ClN2
Molecular Weight238.76 g/mol
Exact Mass238.12
IUPAC Name1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride
SMILES[Cl-].c1ccc(C[N+]23CCN(CC2)CC3)cc1
InChIInChI=1S/C13H19N2.ClH/c1-2-4-13(5-3-1)12-15-9-6-14(7-10-15)8-11-15;/h1-5H,6-12H2;1H/q+1;/p-1
InChIKeyODZKVEGPRVUTRY-UHFFFAOYSA-M
XLogP-1.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 5-1.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane hydroxide
CID 22476650
1-[[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
CID 101191597
1-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
CID 101191596
1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromoethane;bromomethylbenzene;1,4-diazabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;dibromide
CID 158836652
2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]acetic acid bromide
CID 21083175
1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;hydroiodide
CID 133065460
1-benzyl-4-[(4-ethenylphenyl)methyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 15187995
1,1-dibenzylazepan-1-ium
CID 21458884
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide
CID 21340598
1-benzyl-1-ethylaziridin-1-ium
CID 23618154
1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
CID 17387179
2-(4-benzyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl 2-methylprop-2-enoate
CID 23405242

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride?
The IUPAC name of 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride (CID 2828915) is 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride.
What is the SMILES notation for 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride?
The canonical SMILES for 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride is [Cl-].c1ccc(C[N+]23CCN(CC2)CC3)cc1.
What is the InChIKey of 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride?
The InChIKey is ODZKVEGPRVUTRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19N2.ClH/c1-2-4-13(5-3-1)12-15-9-6-14(7-10-15)8-11-15;/h1-5H,6-12H2;1H/q+1;/p-1.
What are the key properties of 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride?
1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride has a molecular weight of 238.76 g/mol, XLogP of -1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride is sourced from PubChem (CID 2828915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).