2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone

C18H23N2O3+ — CID 8830580

IUPAC2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCn1c(C)cc(C(=O)C[n+]2cccc(C(C)=O)c2)c1C
InChIInChI=1S/C18H23N2O3/c1-13-10-17(14(2)20(13)8-9-23-4)18(22)12-19-7-5-6-16(11-19)15(3)21/h5-7,10-11H,8-9,12H2,1-4H3/q+1
InChIKeySKDKOZYMAKFUDZ-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.12
Rot. Bonds7

About 2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 8830580) has the molecular formula C18H23N2O3+ and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID8830580
Molecular FormulaC18H23N2O3+
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCn1c(C)cc(C(=O)C[n+]2cccc(C(C)=O)c2)c1C
InChIInChI=1S/C18H23N2O3/c1-13-10-17(14(2)20(13)8-9-23-4)18(22)12-19-7-5-6-16(11-19)15(3)21/h5-7,10-11H,8-9,12H2,1-4H3/q+1
InChIKeySKDKOZYMAKFUDZ-UHFFFAOYSA-N
XLogP2.12
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-isoquinolin-2-ium-2-yl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 8828825
2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 8830737
1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]pyridin-1-ium-3-carboxamide
CID 8831937
2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 8861628
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 4847369
1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831887
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2659419
2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112786295
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827244
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-1-yloxyethanone
CID 7850936
ethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide
CID 13320806
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
CID 3694919

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 8830580) is 2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone is COCCn1c(C)cc(C(=O)C[n+]2cccc(C(C)=O)c2)c1C.
What is the InChIKey of 2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is SKDKOZYMAKFUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N2O3/c1-13-10-17(14(2)20(13)8-9-23-4)18(22)12-19-7-5-6-16(11-19)15(3)21/h5-7,10-11H,8-9,12H2,1-4H3/q+1.
What are the key properties of 2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 315.39 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 8830580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).