(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone chloride

C13H18ClNOS — CID 163331429

IUPAC(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone chloride
SMILESC[N+]12CCC(CC1)C(C(=O)c1ccsc1)C2.[Cl-]
InChIInChI=1S/C13H18NOS.ClH/c1-14-5-2-10(3-6-14)12(8-14)13(15)11-4-7-16-9-11;/h4,7,9-10,12H,2-3,5-6,8H2,1H3;1H/q+1;/p-1
InChIKeyZZXAKXPSTLXPIZ-UHFFFAOYSA-M
MW271.81 g/mol
LogP-0.58
Rot. Bonds2

About (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone chloride

(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone chloride (PubChem CID 163331429) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone chloride.

Molecular Properties

Compound Name(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone chloride
PubChem CID163331429
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC Name(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone chloride
SMILESC[N+]12CCC(CC1)C(C(=O)c1ccsc1)C2.[Cl-]
InChIInChI=1S/C13H18NOS.ClH/c1-14-5-2-10(3-6-14)12(8-14)13(15)11-4-7-16-9-11;/h4,7,9-10,12H,2-3,5-6,8H2,1H3;1H/q+1;/p-1
InChIKeyZZXAKXPSTLXPIZ-UHFFFAOYSA-M
XLogP-0.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 5-0.58
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

(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone
CID 5171625
ethyl 2-[3-(thiophene-3-carbonyl)-1-azoniabicyclo[2.2.2]octan-1-yl]acetate bromide
CID 17368348
[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-thiophen-2-ylmethanone
CID 752675
(2-methylpyrrolidin-3-yl)-thiophen-3-ylmethanone
CID 116592037
2-(thiophene-3-carbonyl)cyclopropane-1-carboxylic acid
CID 123320476
(2-aminocyclohexyl)-thiophen-3-ylmethanone
CID 116579819
(2-aminocycloheptyl)-thiophen-3-ylmethanone
CID 116595140
oxan-4-yl(thiophen-3-yl)methanone
CID 18994237
[1-(2-oxo-2-thiophen-3-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate
CID 87463277
2-cyclopropyl-1-thiophen-3-ylpropan-1-one
CID 114975207
6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl(thiophen-3-yl)methanone
CID 79745567
N,N-di(propan-2-yl)thiophene-3-carboxamide
CID 50896326

Frequently Asked Questions

What is the IUPAC name of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone chloride?
The IUPAC name of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone chloride (CID 163331429) is (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone chloride.
What is the SMILES notation for (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone chloride?
The canonical SMILES for (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone chloride is C[N+]12CCC(CC1)C(C(=O)c1ccsc1)C2.[Cl-].
What is the InChIKey of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone chloride?
The InChIKey is ZZXAKXPSTLXPIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18NOS.ClH/c1-14-5-2-10(3-6-14)12(8-14)13(15)11-4-7-16-9-11;/h4,7,9-10,12H,2-3,5-6,8H2,1H3;1H/q+1;/p-1.
What are the key properties of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone chloride?
(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone chloride has a molecular weight of 271.81 g/mol, XLogP of -0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-3-ylmethanone chloride is sourced from PubChem (CID 163331429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).