2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-ethyl-dimethylazanium;methane

C22H51N2O3+ — CID 158708952

IUPAC2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-ethyl-dimethylazanium;methane
SMILESC.C.C.C.CCC(CC(C)(C)C(=O)OCC[N+](C)(C)CC)N1CCCC1=O
InChIInChI=1S/C18H35N2O3.4CH4/c1-7-15(19-11-9-10-16(19)21)14-18(3,4)17(22)23-13-12-20(5,6)8-2;;;;/h15H,7-14H2,1-6H3;4*1H4/q+1;;;;
InChIKeyIIMATBUYBITFHT-UHFFFAOYSA-N
MW391.66 g/mol
LogP4.99
Rot. Bonds9

About 2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-ethyl-dimethylazanium;methane

2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-ethyl-dimethylazanium;methane (PubChem CID 158708952) has the molecular formula C22H51N2O3+ and a molecular weight of 391.66 g/mol. Its IUPAC name is 2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-ethyl-dimethylazanium;methane.

Molecular Properties

Compound Name2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-ethyl-dimethylazanium;methane
PubChem CID158708952
Molecular FormulaC22H51N2O3+
Molecular Weight391.66 g/mol
Exact Mass391.39
IUPAC Name2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-ethyl-dimethylazanium;methane
SMILESC.C.C.C.CCC(CC(C)(C)C(=O)OCC[N+](C)(C)CC)N1CCCC1=O
InChIInChI=1S/C18H35N2O3.4CH4/c1-7-15(19-11-9-10-16(19)21)14-18(3,4)17(22)23-13-12-20(5,6)8-2;;;;/h15H,7-14H2,1-6H3;4*1H4/q+1;;;;
InChIKeyIIMATBUYBITFHT-UHFFFAOYSA-N
XLogP4.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.66
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-trimethylazanium
CID 58611503
ethyl-[2-[2-ethyl-2-methyl-5-(2-oxopyrrolidin-1-yl)heptanoyl]oxyethyl]-dimethylazanium;ethyl sulfate;methane
CID 160942612
2-[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]oxyethyl-dimethyl-(3-methylsulfonylpropyl)azanium
CID 90180359
1-(5,5-dimethylhexan-3-yl)pyrrolidin-2-one;ethane
CID 142297493
1-(1-aminobutan-2-yl)pyrrolidin-2-one
CID 15788316
methyl (2R)-2-(2-oxopyrrolidin-1-yl)butanoate
CID 68788045
1-[(3R)-hexan-3-yl]pyrrolidin-2-one
CID 142812030
2-(2-oxopyrrolidin-1-yl)butanamide;propane
CID 154648377
butyl 2-(2-oxopyrrolidin-1-yl)butanoate
CID 142211549
1-[1-[2-(2-oxopyrrolidin-1-yl)butylamino]butan-2-yl]pyrrolidin-2-one
CID 173130930
[1-(2,2-dimethylpropyl)-2-[2-(2-oxopyrrolidin-1-yl)butyl]cyclopropyl] acetate
CID 155426817
1-hex-5-en-3-ylpyrrolidin-2-one
CID 66716495

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-ethyl-dimethylazanium;methane?
The IUPAC name of 2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-ethyl-dimethylazanium;methane (CID 158708952) is 2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-ethyl-dimethylazanium;methane.
What is the SMILES notation for 2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-ethyl-dimethylazanium;methane?
The canonical SMILES for 2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-ethyl-dimethylazanium;methane is C.C.C.C.CCC(CC(C)(C)C(=O)OCC[N+](C)(C)CC)N1CCCC1=O.
What is the InChIKey of 2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-ethyl-dimethylazanium;methane?
The InChIKey is IIMATBUYBITFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N2O3.4CH4/c1-7-15(19-11-9-10-16(19)21)14-18(3,4)17(22)23-13-12-20(5,6)8-2;;;;/h15H,7-14H2,1-6H3;4*1H4/q+1;;;;.
What are the key properties of 2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-ethyl-dimethylazanium;methane?
2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-ethyl-dimethylazanium;methane has a molecular weight of 391.66 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-ethyl-dimethylazanium;methane is sourced from PubChem (CID 158708952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).