2-(4-benzylpyridin-1-ium-1-yl)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone

C25H29N2O2+ — CID 8859796

IUPAC2-(4-benzylpyridin-1-ium-1-yl)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)C[n+]2ccc(Cc3ccccc3)cc2)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C25H29N2O2/c1-19-15-24(20(2)27(19)17-23-9-6-14-29-23)25(28)18-26-12-10-22(11-13-26)16-21-7-4-3-5-8-21/h3-5,7-8,10-13,15,23H,6,9,14,16-18H2,1-2H3/q+1/t23-/m0/s1
InChIKeyYWXMRMZYUNLUFP-QHCPKHFHSA-N
MW389.52 g/mol
LogP4.05
Rot. Bonds7

About 2-(4-benzylpyridin-1-ium-1-yl)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone

2-(4-benzylpyridin-1-ium-1-yl)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone (PubChem CID 8859796) has the molecular formula C25H29N2O2+ and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-(4-benzylpyridin-1-ium-1-yl)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-benzylpyridin-1-ium-1-yl)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
PubChem CID8859796
Molecular FormulaC25H29N2O2+
Molecular Weight389.52 g/mol
Exact Mass389.22
IUPAC Name2-(4-benzylpyridin-1-ium-1-yl)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)C[n+]2ccc(Cc3ccccc3)cc2)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C25H29N2O2/c1-19-15-24(20(2)27(19)17-23-9-6-14-29-23)25(28)18-26-12-10-22(11-13-26)16-21-7-4-3-5-8-21/h3-5,7-8,10-13,15,23H,6,9,14,16-18H2,1-2H3/q+1/t23-/m0/s1
InChIKeyYWXMRMZYUNLUFP-QHCPKHFHSA-N
XLogP4.05
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.05
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
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(3-phenylpyridin-1-ium-1-yl)ethanone
CID 8876308
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-(4-benzoylpiperidin-1-yl)-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 33214933
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-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2,2-diphenylacetate
CID 2092425
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 4812107
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 4880642
cyclopentyl-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-dimethylazanium
CID 8875694
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827244
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 2653723
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 2659525

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpyridin-1-ium-1-yl)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone?
The IUPAC name of 2-(4-benzylpyridin-1-ium-1-yl)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone (CID 8859796) is 2-(4-benzylpyridin-1-ium-1-yl)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(4-benzylpyridin-1-ium-1-yl)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 2-(4-benzylpyridin-1-ium-1-yl)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone is Cc1cc(C(=O)C[n+]2ccc(Cc3ccccc3)cc2)c(C)n1C[C@@H]1CCCO1.
What is the InChIKey of 2-(4-benzylpyridin-1-ium-1-yl)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone?
The InChIKey is YWXMRMZYUNLUFP-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29N2O2/c1-19-15-24(20(2)27(19)17-23-9-6-14-29-23)25(28)18-26-12-10-22(11-13-26)16-21-7-4-3-5-8-21/h3-5,7-8,10-13,15,23H,6,9,14,16-18H2,1-2H3/q+1/t23-/m0/s1.
What are the key properties of 2-(4-benzylpyridin-1-ium-1-yl)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone?
2-(4-benzylpyridin-1-ium-1-yl)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone has a molecular weight of 389.52 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpyridin-1-ium-1-yl)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 8859796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).