(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-ethylhexanoate

C22H34NO2+ — CID 87880519

IUPAC(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC1C[N+]2(Cc3ccccc3)CCC1CC2
InChIInChI=1S/C22H34NO2/c1-3-5-11-19(4-2)22(24)25-21-17-23(14-12-20(21)13-15-23)16-18-9-7-6-8-10-18/h6-10,19-21H,3-5,11-17H2,1-2H3/q+1
InChIKeyIEODVJJJFYQEDY-UHFFFAOYSA-N
MW344.52 g/mol
LogP4.56
Rot. Bonds8

About (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-ethylhexanoate

(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-ethylhexanoate (PubChem CID 87880519) has the molecular formula C22H34NO2+ and a molecular weight of 344.52 g/mol. Its IUPAC name is (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-ethylhexanoate.

Molecular Properties

Compound Name(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-ethylhexanoate
PubChem CID87880519
Molecular FormulaC22H34NO2+
Molecular Weight344.52 g/mol
Exact Mass344.26
IUPAC Name(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC1C[N+]2(Cc3ccccc3)CCC1CC2
InChIInChI=1S/C22H34NO2/c1-3-5-11-19(4-2)22(24)25-21-17-23(14-12-20(21)13-15-23)16-18-9-7-6-8-10-18/h6-10,19-21H,3-5,11-17H2,1-2H3/q+1
InChIKeyIEODVJJJFYQEDY-UHFFFAOYSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 54.56
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

benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
phenyl 2-ethylhexanoate
CID 11106897
tribenzylstannyl 2-ethylhexanoate
CID 66766043
(1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl) benzoate
CID 3736269
[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylbutanoate
CID 854102
1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
CID 17387179
(1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-ethylhexanoate
CID 142706898
butyl 4-[2-[3-(2-anilino-2-phenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate
CID 76828738
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
benzyl 2-butylhexanoate
CID 175287311
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate;2,2,2-trifluoroacetate
CID 46841667
phenyl 2-ethyloctanoate
CID 54211656

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-ethylhexanoate?
The IUPAC name of (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-ethylhexanoate (CID 87880519) is (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-ethylhexanoate.
What is the SMILES notation for (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-ethylhexanoate?
The canonical SMILES for (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-ethylhexanoate is CCCCC(CC)C(=O)OC1C[N+]2(Cc3ccccc3)CCC1CC2.
What is the InChIKey of (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-ethylhexanoate?
The InChIKey is IEODVJJJFYQEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34NO2/c1-3-5-11-19(4-2)22(24)25-21-17-23(14-12-20(21)13-15-23)16-18-9-7-6-8-10-18/h6-10,19-21H,3-5,11-17H2,1-2H3/q+1.
What are the key properties of (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-ethylhexanoate?
(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-ethylhexanoate has a molecular weight of 344.52 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-ethylhexanoate is sourced from PubChem (CID 87880519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).