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

C23H28N3O+ — CID 8864327

IUPAC2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)C[n+]2ccc(N(C)C)cc2)c(C)n1CCc1ccccc1
InChIInChI=1S/C23H28N3O/c1-18-16-22(19(2)26(18)15-10-20-8-6-5-7-9-20)23(27)17-25-13-11-21(12-14-25)24(3)4/h5-9,11-14,16H,10,15,17H2,1-4H3/q+1
InChIKeyOOVVQNAMZPLETQ-UHFFFAOYSA-N
MW362.50 g/mol
LogP3.58
Rot. Bonds7

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

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone (PubChem CID 8864327) has the molecular formula C23H28N3O+ and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone
PubChem CID8864327
Molecular FormulaC23H28N3O+
Molecular Weight362.50 g/mol
Exact Mass362.22
IUPAC Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)C[n+]2ccc(N(C)C)cc2)c(C)n1CCc1ccccc1
InChIInChI=1S/C23H28N3O/c1-18-16-22(19(2)26(18)15-10-20-8-6-5-7-9-20)23(27)17-25-13-11-21(12-14-25)24(3)4/h5-9,11-14,16H,10,15,17H2,1-4H3/q+1
InChIKeyOOVVQNAMZPLETQ-UHFFFAOYSA-N
XLogP3.58
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.58
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

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 8864336
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827244
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-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone
CID 8864933
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-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 8789823

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone (CID 8864327) is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)C[n+]2ccc(N(C)C)cc2)c(C)n1CCc1ccccc1.
What is the InChIKey of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone?
The InChIKey is OOVVQNAMZPLETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N3O/c1-18-16-22(19(2)26(18)15-10-20-8-6-5-7-9-20)23(27)17-25-13-11-21(12-14-25)24(3)4/h5-9,11-14,16H,10,15,17H2,1-4H3/q+1.
What are the key properties of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone?
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone has a molecular weight of 362.50 g/mol, XLogP of 3.58, 7 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-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 8864327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).