diethyl-methyl-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]azanium;4-methylbenzenesulfonate

C18H28N2O5S — CID 11728718

IUPACdiethyl-methyl-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]azanium;4-methylbenzenesulfonate
SMILESCC[N+](C)(CC)CC(=O)N1CCCC1=O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H21N2O2.C7H8O3S/c1-4-13(3,5-2)9-11(15)12-8-6-7-10(12)14;1-6-2-4-7(5-3-6)11(8,9)10/h4-9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyIFRUWWCGHIXENQ-UHFFFAOYSA-M
MW384.50 g/mol
LogP1.52
Rot. Bonds5

About diethyl-methyl-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]azanium;4-methylbenzenesulfonate

diethyl-methyl-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]azanium;4-methylbenzenesulfonate (PubChem CID 11728718) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is diethyl-methyl-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]azanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namediethyl-methyl-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]azanium;4-methylbenzenesulfonate
PubChem CID11728718
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Namediethyl-methyl-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]azanium;4-methylbenzenesulfonate
SMILESCC[N+](C)(CC)CC(=O)N1CCCC1=O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H21N2O2.C7H8O3S/c1-4-13(3,5-2)9-11(15)12-8-6-7-10(12)14;1-6-2-4-7(5-3-6)11(8,9)10/h4-9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyIFRUWWCGHIXENQ-UHFFFAOYSA-M
XLogP1.52
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonate;methyl-[3-(octadecanoylamino)propyl]-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
CID 88604343
4-methylbenzenesulfonate;methyl(tripropyl)azanium
CID 71445519
(E)-2-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-oxopyrrolidin-1-yl)ethenediazonium
CID 125488273
1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 4859022
bis(4-methylbenzenesulfonate);trimethyl-[2-[4-[2-(trimethylazaniumyl)ethyl]piperazin-1-yl]ethyl]azanium
CID 135395378
2-[4-(2-oxopyrrolidine-1-carbonyl)phenoxy]ethyl 4-methylbenzenesulfonate
CID 177392529
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
benzenesulfonate;triethyl(methyl)azanium
CID 139909989
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-(diethylsulfamoyl)benzoate
CID 2557461
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]azanium;4-methylbenzenesulfonate?
The IUPAC name of diethyl-methyl-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]azanium;4-methylbenzenesulfonate (CID 11728718) is diethyl-methyl-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]azanium;4-methylbenzenesulfonate.
What is the SMILES notation for diethyl-methyl-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]azanium;4-methylbenzenesulfonate?
The canonical SMILES for diethyl-methyl-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]azanium;4-methylbenzenesulfonate is CC[N+](C)(CC)CC(=O)N1CCCC1=O.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of diethyl-methyl-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]azanium;4-methylbenzenesulfonate?
The InChIKey is IFRUWWCGHIXENQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21N2O2.C7H8O3S/c1-4-13(3,5-2)9-11(15)12-8-6-7-10(12)14;1-6-2-4-7(5-3-6)11(8,9)10/h4-9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of diethyl-methyl-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]azanium;4-methylbenzenesulfonate?
diethyl-methyl-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]azanium;4-methylbenzenesulfonate has a molecular weight of 384.50 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]azanium;4-methylbenzenesulfonate is sourced from PubChem (CID 11728718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).