ethyl-[2-[2-ethyl-2-methyl-5-(2-oxopyrrolidin-1-yl)heptanoyl]oxyethyl]-dimethylazanium;ethyl sulfate;methane

C24H52N2O7S — CID 160942612

IUPACethyl-[2-[2-ethyl-2-methyl-5-(2-oxopyrrolidin-1-yl)heptanoyl]oxyethyl]-dimethylazanium;ethyl sulfate;methane
SMILESC.C.CCC(CCC(C)(CC)C(=O)OCC[N+](C)(C)CC)N1CCCC1=O.CCOS(=O)(=O)[O-]
InChIInChI=1S/C20H39N2O3.C2H6O4S.2CH4/c1-7-17(21-14-10-11-18(21)23)12-13-20(4,8-2)19(24)25-16-15-22(5,6)9-3;1-2-6-7(3,4)5;;/h17H,7-16H2,1-6H3;2H2,1H3,(H,3,4,5);2*1H4/q+1;;;/p-1
InChIKeySURUBIXFOMDBQD-UHFFFAOYSA-M
MW512.75 g/mol
LogP3.98
Rot. Bonds13

About ethyl-[2-[2-ethyl-2-methyl-5-(2-oxopyrrolidin-1-yl)heptanoyl]oxyethyl]-dimethylazanium;ethyl sulfate;methane

ethyl-[2-[2-ethyl-2-methyl-5-(2-oxopyrrolidin-1-yl)heptanoyl]oxyethyl]-dimethylazanium;ethyl sulfate;methane (PubChem CID 160942612) has the molecular formula C24H52N2O7S and a molecular weight of 512.75 g/mol. Its IUPAC name is ethyl-[2-[2-ethyl-2-methyl-5-(2-oxopyrrolidin-1-yl)heptanoyl]oxyethyl]-dimethylazanium;ethyl sulfate;methane.

Molecular Properties

Compound Nameethyl-[2-[2-ethyl-2-methyl-5-(2-oxopyrrolidin-1-yl)heptanoyl]oxyethyl]-dimethylazanium;ethyl sulfate;methane
PubChem CID160942612
Molecular FormulaC24H52N2O7S
Molecular Weight512.75 g/mol
Exact Mass512.35
IUPAC Nameethyl-[2-[2-ethyl-2-methyl-5-(2-oxopyrrolidin-1-yl)heptanoyl]oxyethyl]-dimethylazanium;ethyl sulfate;methane
SMILESC.C.CCC(CCC(C)(CC)C(=O)OCC[N+](C)(C)CC)N1CCCC1=O.CCOS(=O)(=O)[O-]
InChIInChI=1S/C20H39N2O3.C2H6O4S.2CH4/c1-7-17(21-14-10-11-18(21)23)12-13-20(4,8-2)19(24)25-16-15-22(5,6)9-3;1-2-6-7(3,4)5;;/h17H,7-16H2,1-6H3;2H2,1H3,(H,3,4,5);2*1H4/q+1;;;/p-1
InChIKeySURUBIXFOMDBQD-UHFFFAOYSA-M
XLogP3.98
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.75
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', '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
2-[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoyl]oxyethyl-trimethylazanium
CID 58611503
1-[(3R)-hexan-3-yl]pyrrolidin-2-one
CID 142812030
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-(2,2-dimethylpropyl)-2-[2-(2-oxopyrrolidin-1-yl)butyl]cyclopropyl] acetate
CID 155426817
1-decan-3-ylpyrrolidin-2-one
CID 175032444
2-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]ethyl sulfate
CID 171465455
ethyl-dimethyl-(8-methyl-5-oxononyl)azanium;ethyl sulfate
CID 159488918
2-(2-oxopyrrolidin-1-yl)butanamide;propane
CID 154648377

Frequently Asked Questions

What is the IUPAC name of ethyl-[2-[2-ethyl-2-methyl-5-(2-oxopyrrolidin-1-yl)heptanoyl]oxyethyl]-dimethylazanium;ethyl sulfate;methane?
The IUPAC name of ethyl-[2-[2-ethyl-2-methyl-5-(2-oxopyrrolidin-1-yl)heptanoyl]oxyethyl]-dimethylazanium;ethyl sulfate;methane (CID 160942612) is ethyl-[2-[2-ethyl-2-methyl-5-(2-oxopyrrolidin-1-yl)heptanoyl]oxyethyl]-dimethylazanium;ethyl sulfate;methane.
What is the SMILES notation for ethyl-[2-[2-ethyl-2-methyl-5-(2-oxopyrrolidin-1-yl)heptanoyl]oxyethyl]-dimethylazanium;ethyl sulfate;methane?
The canonical SMILES for ethyl-[2-[2-ethyl-2-methyl-5-(2-oxopyrrolidin-1-yl)heptanoyl]oxyethyl]-dimethylazanium;ethyl sulfate;methane is C.C.CCC(CCC(C)(CC)C(=O)OCC[N+](C)(C)CC)N1CCCC1=O.CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl-[2-[2-ethyl-2-methyl-5-(2-oxopyrrolidin-1-yl)heptanoyl]oxyethyl]-dimethylazanium;ethyl sulfate;methane?
The InChIKey is SURUBIXFOMDBQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H39N2O3.C2H6O4S.2CH4/c1-7-17(21-14-10-11-18(21)23)12-13-20(4,8-2)19(24)25-16-15-22(5,6)9-3;1-2-6-7(3,4)5;;/h17H,7-16H2,1-6H3;2H2,1H3,(H,3,4,5);2*1H4/q+1;;;/p-1.
What are the key properties of ethyl-[2-[2-ethyl-2-methyl-5-(2-oxopyrrolidin-1-yl)heptanoyl]oxyethyl]-dimethylazanium;ethyl sulfate;methane?
ethyl-[2-[2-ethyl-2-methyl-5-(2-oxopyrrolidin-1-yl)heptanoyl]oxyethyl]-dimethylazanium;ethyl sulfate;methane has a molecular weight of 512.75 g/mol, XLogP of 3.98, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-[2-ethyl-2-methyl-5-(2-oxopyrrolidin-1-yl)heptanoyl]oxyethyl]-dimethylazanium;ethyl sulfate;methane is sourced from PubChem (CID 160942612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).