2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone chloride

C13H15ClN2OS — CID 24746845

IUPAC2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone chloride
SMILESCN(C)c1cc[n+](CC(=O)c2cccs2)cc1.[Cl-]
InChIInChI=1S/C13H15N2OS.ClH/c1-14(2)11-5-7-15(8-6-11)10-12(16)13-4-3-9-17-13;/h3-9H,10H2,1-2H3;1H/q+1;/p-1
InChIKeyWQKFQIFDRPRSIB-UHFFFAOYSA-M
MW282.80 g/mol
LogP-1.01
Rot. Bonds4

About 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone chloride

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone chloride (PubChem CID 24746845) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone chloride.

Molecular Properties

Compound Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone chloride
PubChem CID24746845
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone chloride
SMILESCN(C)c1cc[n+](CC(=O)c2cccs2)cc1.[Cl-]
InChIInChI=1S/C13H15N2OS.ClH/c1-14(2)11-5-7-15(8-6-11)10-12(16)13-4-3-9-17-13;/h3-9H,10H2,1-2H3;1H/q+1;/p-1
InChIKeyWQKFQIFDRPRSIB-UHFFFAOYSA-M
XLogP-1.01
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-Pyridinyl)-2-thiophenecarboxamide
CID 676266
(E)-1-Pyridin-2-yl-3-thiophen-2-yl-propenone
CID 6244095
N-(4-pyridinyl)-3-(2-thienyl)acrylamide
CID 903664
3-Bromo-1-(2-oxo-2-thiophen-2-yl-ethyl)-pyridinium
CID 24747037
2-(1-Oxidopyridin-1-ium-2-yl)sulfanyl-1-thiophen-2-ylethanone
CID 2342471
2-(5-Ethyl-2-methylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone chloride
CID 16309063
N-(3-methyl-4-pyridinyl)-2-thiophenecarboxamide
CID 2989101
N-[2-oxo-2-(pyridin-4-ylamino)ethyl]thiophene-2-carboxamide
CID 18109245
4-ethyl-5-methyl-N-4-pyridinyl-3-thiophenecarboxamide
CID 1246563
(E)-3-(3-Methyl-thiophen-2-yl)-1-pyridin-2-yl-propenone
CID 10036789
(E)-1-Pyridin-2-yl-3-thiophen-3-yl-propenone
CID 11535860
2-(4-Methylpyridyl)-1-(2-thienyl)ethan-1-one
CID 411986

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone chloride?
The IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone chloride (CID 24746845) is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone chloride.
What is the SMILES notation for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone chloride?
The canonical SMILES for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone chloride is CN(C)c1cc[n+](CC(=O)c2cccs2)cc1.[Cl-].
What is the InChIKey of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone chloride?
The InChIKey is WQKFQIFDRPRSIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15N2OS.ClH/c1-14(2)11-5-7-15(8-6-11)10-12(16)13-4-3-9-17-13;/h3-9H,10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone chloride?
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone chloride has a molecular weight of 282.80 g/mol, XLogP of -1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone chloride is sourced from PubChem (CID 24746845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).