2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

C24H30N3O2+ — CID 8864329

IUPAC2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccc(CCn2c(C)cc(C(=O)C[n+]3ccc(N(C)C)cc3)c2C)cc1
InChIInChI=1S/C24H30N3O2/c1-18-16-23(24(28)17-26-13-11-21(12-14-26)25(3)4)19(2)27(18)15-10-20-6-8-22(29-5)9-7-20/h6-9,11-14,16H,10,15,17H2,1-5H3/q+1
InChIKeyAICYFUKNEDDTJI-UHFFFAOYSA-N
MW392.52 g/mol
LogP3.59
Rot. Bonds8

About 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 8864329) has the molecular formula C24H30N3O2+ and a molecular weight of 392.52 g/mol. Its IUPAC name is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID8864329
Molecular FormulaC24H30N3O2+
Molecular Weight392.52 g/mol
Exact Mass392.23
IUPAC Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccc(CCn2c(C)cc(C(=O)C[n+]3ccc(N(C)C)cc3)c2C)cc1
InChIInChI=1S/C24H30N3O2/c1-18-16-23(24(28)17-26-13-11-21(12-14-26)25(3)4)19(2)27(18)15-10-20-6-8-22(29-5)9-7-20/h6-9,11-14,16H,10,15,17H2,1-5H3/q+1
InChIKeyAICYFUKNEDDTJI-UHFFFAOYSA-N
XLogP3.59
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]ethanone
CID 8864327
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-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827244
[2-(dimethylamino)-2-oxoethyl]-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8694845
2-(4-chlorophenyl)sulfanyl-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7892267
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 56527285
3-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 7181977
5,6-dichloro-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2490696
2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 9248894
2-[2-(hydroxymethyl)phenoxy]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 78880777
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796265

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 8864329) is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is COc1ccc(CCn2c(C)cc(C(=O)C[n+]3ccc(N(C)C)cc3)c2C)cc1.
What is the InChIKey of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is AICYFUKNEDDTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N3O2/c1-18-16-23(24(28)17-26-13-11-21(12-14-26)25(3)4)19(2)27(18)15-10-20-6-8-22(29-5)9-7-20/h6-9,11-14,16H,10,15,17H2,1-5H3/q+1.
What are the key properties of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 392.52 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 8864329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).