2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-trimethylazanium

C17H33N2O3+ — CID 58611503

IUPAC2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-trimethylazanium
SMILESCCC(CC(C)(C)C(=O)OCC[N+](C)(C)C)N1CCCC1=O
InChIInChI=1S/C17H33N2O3/c1-7-14(18-10-8-9-15(18)20)13-17(2,3)16(21)22-12-11-19(4,5)6/h14H,7-13H2,1-6H3/q+1
InChIKeyBWXZDOKLIWCRDX-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.05
Rot. Bonds8

About 2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-trimethylazanium

2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-trimethylazanium (PubChem CID 58611503) has the molecular formula C17H33N2O3+ and a molecular weight of 313.46 g/mol. Its IUPAC name is 2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-trimethylazanium
PubChem CID58611503
Molecular FormulaC17H33N2O3+
Molecular Weight313.46 g/mol
Exact Mass313.25
IUPAC Name2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-trimethylazanium
SMILESCCC(CC(C)(C)C(=O)OCC[N+](C)(C)C)N1CCCC1=O
InChIInChI=1S/C17H33N2O3/c1-7-14(18-10-8-9-15(18)20)13-17(2,3)16(21)22-12-11-19(4,5)6/h14H,7-13H2,1-6H3/q+1
InChIKeyBWXZDOKLIWCRDX-UHFFFAOYSA-N
XLogP2.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.05
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-ethyl-dimethylazanium;methane
CID 158708952
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
ethyl-[2-[2-ethyl-2-methyl-5-(2-oxopyrrolidin-1-yl)heptanoyl]oxyethyl]-dimethylazanium;ethyl sulfate;methane
CID 160942612
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-trimethylazanium?
The IUPAC name of 2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-trimethylazanium (CID 58611503) is 2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-trimethylazanium is CCC(CC(C)(C)C(=O)OCC[N+](C)(C)C)N1CCCC1=O.
What is the InChIKey of 2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-trimethylazanium?
The InChIKey is BWXZDOKLIWCRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N2O3/c1-7-14(18-10-8-9-15(18)20)13-17(2,3)16(21)22-12-11-19(4,5)6/h14H,7-13H2,1-6H3/q+1.
What are the key properties of 2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-trimethylazanium?
2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-trimethylazanium has a molecular weight of 313.46 g/mol, XLogP of 2.05, 8 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-trimethylazanium is sourced from PubChem (CID 58611503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).