1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium;2-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethylazetidin-1-ium

C24H51N4+3 — CID 158700415

IUPAC1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium;2-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethylazetidin-1-ium
SMILESCCC1CN2CC[NH+]1CC2.CC[NH+]1CCC1.CC[NH+]1CCCC2CCCCC21
InChIInChI=1S/C11H21N.C8H16N2.C5H11N/c1-2-12-9-5-7-10-6-3-4-8-11(10)12;1-2-8-7-9-3-5-10(8)6-4-9;1-2-6-4-3-5-6/h10-11H,2-9H2,1H3;8H,2-7H2,1H3;2-5H2,1H3/p+3
InChIKeyIHLYXOFBXVOFHO-UHFFFAOYSA-Q
MW395.70 g/mol
LogP-0.48
Rot. Bonds3

About 1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium;2-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethylazetidin-1-ium

1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium;2-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethylazetidin-1-ium (PubChem CID 158700415) has the molecular formula C24H51N4+3 and a molecular weight of 395.70 g/mol. Its IUPAC name is 1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium;2-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethylazetidin-1-ium.

Molecular Properties

Compound Name1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium;2-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethylazetidin-1-ium
PubChem CID158700415
Molecular FormulaC24H51N4+3
Molecular Weight395.70 g/mol
Exact Mass395.41
IUPAC Name1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium;2-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethylazetidin-1-ium
SMILESCCC1CN2CC[NH+]1CC2.CC[NH+]1CCC1.CC[NH+]1CCCC2CCCCC21
InChIInChI=1S/C11H21N.C8H16N2.C5H11N/c1-2-12-9-5-7-10-6-3-4-8-11(10)12;1-2-8-7-9-3-5-10(8)6-4-9;1-2-6-4-3-5-6/h10-11H,2-9H2,1H3;8H,2-7H2,1H3;2-5H2,1H3/p+3
InChIKeyIHLYXOFBXVOFHO-UHFFFAOYSA-Q
XLogP-0.48
TPSA16.56 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.70
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze 1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium;2-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethylazetidin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]-N,N-dimethylacetamide
CID 11931707
(3aR,7aS)-2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11925249
(3aR,7aS)-2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11925245
1-ethyl-2-propylpiperidin-1-ium fluoride
CID 171570809
1-[(3-chlorocyclohexyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium
CID 163174643
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 11931005
1-butyl-2-ethylpyrrolidin-1-ium fluoride
CID 171570086
2-[4-[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 11931547
1-cyclooctyl-4-ethylsulfonylpiperazin-1-ium
CID 4745813
methyl 4-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]amino]benzoate
CID 11931113
2-(1-ethylpiperidin-1-ium-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole
CID 24869576
1-ethylpyrrolidin-1-ium tetrafluoroborate
CID 87289720

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium;2-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethylazetidin-1-ium?
The IUPAC name of 1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium;2-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethylazetidin-1-ium (CID 158700415) is 1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium;2-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethylazetidin-1-ium.
What is the SMILES notation for 1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium;2-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethylazetidin-1-ium?
The canonical SMILES for 1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium;2-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethylazetidin-1-ium is CCC1CN2CC[NH+]1CC2.CC[NH+]1CCC1.CC[NH+]1CCCC2CCCCC21.
What is the InChIKey of 1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium;2-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethylazetidin-1-ium?
The InChIKey is IHLYXOFBXVOFHO-UHFFFAOYSA-Q. The full InChI is InChI=1S/C11H21N.C8H16N2.C5H11N/c1-2-12-9-5-7-10-6-3-4-8-11(10)12;1-2-8-7-9-3-5-10(8)6-4-9;1-2-6-4-3-5-6/h10-11H,2-9H2,1H3;8H,2-7H2,1H3;2-5H2,1H3/p+3.
What are the key properties of 1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium;2-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethylazetidin-1-ium?
1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium;2-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethylazetidin-1-ium has a molecular weight of 395.70 g/mol, XLogP of -0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium;2-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;1-ethylazetidin-1-ium is sourced from PubChem (CID 158700415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).