1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone

C22H25N2O+ — CID 8827244

IUPAC1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
SMILESCc1cc[n+](CC(=O)c2cc(C)n(CCc3ccccc3)c2C)cc1
InChIInChI=1S/C22H25N2O/c1-17-9-12-23(13-10-17)16-22(25)21-15-18(2)24(19(21)3)14-11-20-7-5-4-6-8-20/h4-10,12-13,15H,11,14,16H2,1-3H3/q+1
InChIKeyPXMKKHVBOVNDGR-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.83
Rot. Bonds6

About 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone

1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone (PubChem CID 8827244) has the molecular formula C22H25N2O+ and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
PubChem CID8827244
Molecular FormulaC22H25N2O+
Molecular Weight333.46 g/mol
Exact Mass333.20
IUPAC Name1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
SMILESCc1cc[n+](CC(=O)c2cc(C)n(CCc3ccccc3)c2C)cc1
InChIInChI=1S/C22H25N2O/c1-17-9-12-23(13-10-17)16-22(25)21-15-18(2)24(19(21)3)14-11-20-7-5-4-6-8-20/h4-10,12-13,15H,11,14,16H2,1-3H3/q+1
InChIKeyPXMKKHVBOVNDGR-UHFFFAOYSA-N
XLogP3.83
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone
CID 8864327
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 8864336
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 8864329
2-[[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 78818763
1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 8717676
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-thiomorpholin-4-ylethanone
CID 56524842
2-isoquinolin-2-ium-2-yl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 8828825
2-O-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504967
1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 9442858
2-(4-benzylpyridin-1-ium-1-yl)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 8859796
2-[4-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78817641
2-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 4791820

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone (CID 8827244) is 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone is Cc1cc[n+](CC(=O)c2cc(C)n(CCc3ccccc3)c2C)cc1.
What is the InChIKey of 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone?
The InChIKey is PXMKKHVBOVNDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N2O/c1-17-9-12-23(13-10-17)16-22(25)21-15-18(2)24(19(21)3)14-11-20-7-5-4-6-8-20/h4-10,12-13,15H,11,14,16H2,1-3H3/q+1.
What are the key properties of 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone?
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone has a molecular weight of 333.46 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8827244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).