1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)ethanone

C21H29N2O2+ — CID 8861640

IUPAC1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)ethanone
SMILESCCc1ccc(C)[n+](CC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)c1
InChIInChI=1S/C21H29N2O2/c1-5-18-9-8-15(2)22(12-18)14-21(24)20-11-16(3)23(17(20)4)13-19-7-6-10-25-19/h8-9,11-12,19H,5-7,10,13-14H2,1-4H3/q+1/t19-/m0/s1
InChIKeyZLHKWGSUTWSNDV-IBGZPJMESA-N
MW341.48 g/mol
LogP3.33
Rot. Bonds6

About 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)ethanone

1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)ethanone (PubChem CID 8861640) has the molecular formula C21H29N2O2+ and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)ethanone
PubChem CID8861640
Molecular FormulaC21H29N2O2+
Molecular Weight341.48 g/mol
Exact Mass341.22
IUPAC Name1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)ethanone
SMILESCCc1ccc(C)[n+](CC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)c1
InChIInChI=1S/C21H29N2O2/c1-5-18-9-8-15(2)22(12-18)14-21(24)20-11-16(3)23(17(20)4)13-19-7-6-10-25-19/h8-9,11-12,19H,5-7,10,13-14H2,1-4H3/q+1/t19-/m0/s1
InChIKeyZLHKWGSUTWSNDV-IBGZPJMESA-N
XLogP3.33
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.33
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-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857090
2-(4-benzylpyridin-1-ium-1-yl)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 8859796
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(3-phenylpyridin-1-ium-1-yl)ethanone
CID 8876308
cyclopentyl-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-dimethylazanium
CID 8875694
methyl 4-[[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanylmethyl]benzoate
CID 4856974
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-bromobenzoate
CID 2454520
2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 4825783
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-methoxybenzoate
CID 2510295
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2659415
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 2653712
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2647205
1-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
CID 8626415

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)ethanone?
The IUPAC name of 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) is 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)ethanone is CCc1ccc(C)[n+](CC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)c1.
What is the InChIKey of 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)ethanone?
The InChIKey is ZLHKWGSUTWSNDV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29N2O2/c1-5-18-9-8-15(2)22(12-18)14-21(24)20-11-16(3)23(17(20)4)13-19-7-6-10-25-19/h8-9,11-12,19H,5-7,10,13-14H2,1-4H3/q+1/t19-/m0/s1.
What are the key properties of 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)ethanone?
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)ethanone has a molecular weight of 341.48 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8861640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).