(1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone bromide

C15H22BrNOS — CID 17368352

IUPAC(1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone bromide
SMILESCCC[N+]12CCC(CC1)C(C(=O)c1cccs1)C2.[Br-]
InChIInChI=1S/C15H22NOS.BrH/c1-2-7-16-8-5-12(6-9-16)13(11-16)15(17)14-4-3-10-18-14;/h3-4,10,12-13H,2,5-9,11H2,1H3;1H/q+1;/p-1
InChIKeyUBMQVSDKZUBHSA-UHFFFAOYSA-M
MW344.32 g/mol
LogP0.20
Rot. Bonds4

About (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone bromide

(1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone bromide (PubChem CID 17368352) has the molecular formula C15H22BrNOS and a molecular weight of 344.32 g/mol. Its IUPAC name is (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone bromide.

Molecular Properties

Compound Name(1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone bromide
PubChem CID17368352
Molecular FormulaC15H22BrNOS
Molecular Weight344.32 g/mol
Exact Mass343.06
IUPAC Name(1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone bromide
SMILESCCC[N+]12CCC(CC1)C(C(=O)c1cccs1)C2.[Br-]
InChIInChI=1S/C15H22NOS.BrH/c1-2-7-16-8-5-12(6-9-16)13(11-16)15(17)14-4-3-10-18-14;/h3-4,10,12-13H,2,5-9,11H2,1H3;1H/q+1;/p-1
InChIKeyUBMQVSDKZUBHSA-UHFFFAOYSA-M
XLogP0.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 50.20
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-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone
CID 752677
[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone
CID 752675
[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone
CID 6921141
(2-aminocyclopentyl)-thiophen-2-ylmethanone
CID 116580321
[(3R)-1-(2-ethoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 11341047
[(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 44545006
1-thiophen-2-ylpropan-1-one
CID 26179
2-cyclopentyl-2-hydroxy-N-[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-thiophen-2-ylacetamide bromide
CID 11753939
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-thiophen-2-ylmethanone
CID 175855231
ethane;(4-methylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 142506623
(3,4-dimethylcyclohexyl)-thiophen-2-ylmethanone
CID 64740221
benzhydryl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate chloride
CID 44816486

Frequently Asked Questions

What is the IUPAC name of (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone bromide?
The IUPAC name of (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone bromide (CID 17368352) is (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone bromide.
What is the SMILES notation for (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone bromide?
The canonical SMILES for (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone bromide is CCC[N+]12CCC(CC1)C(C(=O)c1cccs1)C2.[Br-].
What is the InChIKey of (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone bromide?
The InChIKey is UBMQVSDKZUBHSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22NOS.BrH/c1-2-7-16-8-5-12(6-9-16)13(11-16)15(17)14-4-3-10-18-14;/h3-4,10,12-13H,2,5-9,11H2,1H3;1H/q+1;/p-1.
What are the key properties of (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone bromide?
(1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone bromide has a molecular weight of 344.32 g/mol, XLogP of 0.20, 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)-thiophen-2-ylmethanone bromide is sourced from PubChem (CID 17368352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).