(1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl) benzoate

C17H24NO2+ — CID 3736269

IUPAC(1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl) benzoate
SMILESCCC[N+]12CCC(CC1)C(OC(=O)c1ccccc1)C2
InChIInChI=1S/C17H24NO2/c1-2-10-18-11-8-14(9-12-18)16(13-18)20-17(19)15-6-4-3-5-7-15/h3-7,14,16H,2,8-13H2,1H3/q+1
InChIKeyDUTZWTYVTLUFKY-UHFFFAOYSA-N
MW274.38 g/mol
LogP2.86
Rot. Bonds4

About (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl) benzoate

(1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl) benzoate (PubChem CID 3736269) has the molecular formula C17H24NO2+ and a molecular weight of 274.38 g/mol. Its IUPAC name is (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl) benzoate.

Molecular Properties

Compound Name(1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl) benzoate
PubChem CID3736269
Molecular FormulaC17H24NO2+
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC Name(1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl) benzoate
SMILESCCC[N+]12CCC(CC1)C(OC(=O)c1ccccc1)C2
InChIInChI=1S/C17H24NO2/c1-2-10-18-11-8-14(9-12-18)16(13-18)20-17(19)15-6-4-3-5-7-15/h3-7,14,16H,2,8-13H2,1H3/q+1
InChIKeyDUTZWTYVTLUFKY-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate
CID 18456758
[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] phosphanyl carbonate
CID 66827995
methyl 4-anilinobenzoate;(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) acetate
CID 118020943
[(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate
CID 18456753
(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-ethylhexanoate
CID 87880519
[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate
CID 18456722
[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155549803
(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) formate
CID 118460725
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 66592473
[(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate
CID 10279886
butyl 4-[2-[3-(2-anilino-2-phenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate
CID 76828738
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate
CID 46841523

Frequently Asked Questions

What is the IUPAC name of (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl) benzoate?
The IUPAC name of (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl) benzoate (CID 3736269) is (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl) benzoate.
What is the SMILES notation for (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl) benzoate?
The canonical SMILES for (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl) benzoate is CCC[N+]12CCC(CC1)C(OC(=O)c1ccccc1)C2.
What is the InChIKey of (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl) benzoate?
The InChIKey is DUTZWTYVTLUFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24NO2/c1-2-10-18-11-8-14(9-12-18)16(13-18)20-17(19)15-6-4-3-5-7-15/h3-7,14,16H,2,8-13H2,1H3/q+1.
What are the key properties of (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl) benzoate?
(1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl) benzoate has a molecular weight of 274.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl) benzoate is sourced from PubChem (CID 3736269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).