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

C19H27N2O2+ — CID 8861628

IUPAC2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCCc1ccc(C)[n+](CC(=O)c2cc(C)n(CCOC)c2C)c1
InChIInChI=1S/C19H27N2O2/c1-6-17-8-7-14(2)20(12-17)13-19(22)18-11-15(3)21(16(18)4)9-10-23-5/h7-8,11-12H,6,9-10,13H2,1-5H3/q+1
InChIKeyJUXCMJZEJXUXTP-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.79
Rot. Bonds7

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

2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 8861628) has the molecular formula C19H27N2O2+ and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID8861628
Molecular FormulaC19H27N2O2+
Molecular Weight315.44 g/mol
Exact Mass315.21
IUPAC Name2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCCc1ccc(C)[n+](CC(=O)c2cc(C)n(CCOC)c2C)c1
InChIInChI=1S/C19H27N2O2/c1-6-17-8-7-14(2)20(12-17)13-19(22)18-11-15(3)21(16(18)4)9-10-23-5/h7-8,11-12H,6,9-10,13H2,1-5H3/q+1
InChIKeyJUXCMJZEJXUXTP-UHFFFAOYSA-N
XLogP2.79
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.79
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

1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)ethanone
CID 8861640
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-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 8830580
1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 8717676
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 4847369
2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112786295
2-bromo-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]butan-1-one
CID 116791161
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706675
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
CID 9130250
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2659419
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2659436
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612045

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 8861628) is 2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone is CCc1ccc(C)[n+](CC(=O)c2cc(C)n(CCOC)c2C)c1.
What is the InChIKey of 2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is JUXCMJZEJXUXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N2O2/c1-6-17-8-7-14(2)20(12-17)13-19(22)18-11-15(3)21(16(18)4)9-10-23-5/h7-8,11-12H,6,9-10,13H2,1-5H3/q+1.
What are the key properties of 2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 315.44 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 8861628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).