[1-(2,6-dimethylphenyl)-2-oxopyrrolidin-3-yl]-trimethylazanium

C15H23N2O+ — CID 155692435

IUPAC[1-(2,6-dimethylphenyl)-2-oxopyrrolidin-3-yl]-trimethylazanium
SMILESCc1cccc(C)c1N1CCC([N+](C)(C)C)C1=O
InChIInChI=1S/C15H23N2O/c1-11-7-6-8-12(2)14(11)16-10-9-13(15(16)18)17(3,4)5/h6-8,13H,9-10H2,1-5H3/q+1
InChIKeyBFXLMDRPJVNWQI-UHFFFAOYSA-N
MW247.36 g/mol
LogP2.11
Rot. Bonds2

About [1-(2,6-dimethylphenyl)-2-oxopyrrolidin-3-yl]-trimethylazanium

[1-(2,6-dimethylphenyl)-2-oxopyrrolidin-3-yl]-trimethylazanium (PubChem CID 155692435) has the molecular formula C15H23N2O+ and a molecular weight of 247.36 g/mol. Its IUPAC name is [1-(2,6-dimethylphenyl)-2-oxopyrrolidin-3-yl]-trimethylazanium.

Molecular Properties

Compound Name[1-(2,6-dimethylphenyl)-2-oxopyrrolidin-3-yl]-trimethylazanium
PubChem CID155692435
Molecular FormulaC15H23N2O+
Molecular Weight247.36 g/mol
Exact Mass247.18
IUPAC Name[1-(2,6-dimethylphenyl)-2-oxopyrrolidin-3-yl]-trimethylazanium
SMILESCc1cccc(C)c1N1CCC([N+](C)(C)C)C1=O
InChIInChI=1S/C15H23N2O/c1-11-7-6-8-12(2)14(11)16-10-9-13(15(16)18)17(3,4)5/h6-8,13H,9-10H2,1-5H3/q+1
InChIKeyBFXLMDRPJVNWQI-UHFFFAOYSA-N
XLogP2.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dimethylphenyl)-3-hydroxypyrrolidin-2-one
CID 117014191
1-(2,6-dimethylphenyl)-4-hydroxypiperidin-2-one
CID 117014001
3-(2,6-dimethylphenyl)-6-(hydroxymethyl)-1,3-oxazinan-2-one
CID 117011618
1-(2-ethyl-6-methylphenyl)-3-hydroxypiperidin-2-one
CID 117014103
1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)piperidin-2-one;yttrium
CID 158665564
4-(2,6-dimethylphenyl)-2-(2-hydroxyethyl)morpholin-3-one
CID 117008392
3-tert-butyl-1-(2-chloro-6-methylphenyl)-1,4-diazepane-2,5-dione
CID 66256071
(3aS,4S,7R,7aR)-2-(2,6-dimethylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 7348711
(3S)-1-(2,6-dimethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 93331104
N-[(2R)-1-(2,6-dimethylphenyl)piperidin-2-yl]formamide
CID 175252805
1-(2-chloro-6-methylphenyl)pyrrolidine-2,3-dione
CID 66251974
1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4739040

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylphenyl)-2-oxopyrrolidin-3-yl]-trimethylazanium?
The IUPAC name of [1-(2,6-dimethylphenyl)-2-oxopyrrolidin-3-yl]-trimethylazanium (CID 155692435) is [1-(2,6-dimethylphenyl)-2-oxopyrrolidin-3-yl]-trimethylazanium.
What is the SMILES notation for [1-(2,6-dimethylphenyl)-2-oxopyrrolidin-3-yl]-trimethylazanium?
The canonical SMILES for [1-(2,6-dimethylphenyl)-2-oxopyrrolidin-3-yl]-trimethylazanium is Cc1cccc(C)c1N1CCC([N+](C)(C)C)C1=O.
What is the InChIKey of [1-(2,6-dimethylphenyl)-2-oxopyrrolidin-3-yl]-trimethylazanium?
The InChIKey is BFXLMDRPJVNWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N2O/c1-11-7-6-8-12(2)14(11)16-10-9-13(15(16)18)17(3,4)5/h6-8,13H,9-10H2,1-5H3/q+1.
What are the key properties of [1-(2,6-dimethylphenyl)-2-oxopyrrolidin-3-yl]-trimethylazanium?
[1-(2,6-dimethylphenyl)-2-oxopyrrolidin-3-yl]-trimethylazanium has a molecular weight of 247.36 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylphenyl)-2-oxopyrrolidin-3-yl]-trimethylazanium is sourced from PubChem (CID 155692435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).