2-[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]oxyethyl-dimethyl-(3-methylsulfonylpropyl)azanium

C22H43N2O5S+ — CID 90180359

IUPAC2-[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]oxyethyl-dimethyl-(3-methylsulfonylpropyl)azanium
SMILESCCC(CCCC(C)(C)C(=O)OCC[N+](C)(C)CCCS(C)(=O)=O)N1CCCC1=O
InChIInChI=1S/C22H43N2O5S/c1-7-19(23-14-9-12-20(23)25)11-8-13-22(2,3)21(26)29-17-16-24(4,5)15-10-18-30(6,27)28/h19H,7-18H2,1-6H3/q+1
InChIKeyUEQGLJSUYDXERE-UHFFFAOYSA-N
MW447.66 g/mol
LogP2.64
Rot. Bonds14

About 2-[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]oxyethyl-dimethyl-(3-methylsulfonylpropyl)azanium

2-[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]oxyethyl-dimethyl-(3-methylsulfonylpropyl)azanium (PubChem CID 90180359) has the molecular formula C22H43N2O5S+ and a molecular weight of 447.66 g/mol. Its IUPAC name is 2-[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]oxyethyl-dimethyl-(3-methylsulfonylpropyl)azanium.

Molecular Properties

Compound Name2-[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]oxyethyl-dimethyl-(3-methylsulfonylpropyl)azanium
PubChem CID90180359
Molecular FormulaC22H43N2O5S+
Molecular Weight447.66 g/mol
Exact Mass447.29
IUPAC Name2-[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]oxyethyl-dimethyl-(3-methylsulfonylpropyl)azanium
SMILESCCC(CCCC(C)(C)C(=O)OCC[N+](C)(C)CCCS(C)(=O)=O)N1CCCC1=O
InChIInChI=1S/C22H43N2O5S/c1-7-19(23-14-9-12-20(23)25)11-8-13-22(2,3)21(26)29-17-16-24(4,5)15-10-18-30(6,27)28/h19H,7-18H2,1-6H3/q+1
InChIKeyUEQGLJSUYDXERE-UHFFFAOYSA-N
XLogP2.64
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.66
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]oxyethyl-dimethyl-(3-methylsulfonylpropyl)azanium?
The IUPAC name of 2-[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]oxyethyl-dimethyl-(3-methylsulfonylpropyl)azanium (CID 90180359) is 2-[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]oxyethyl-dimethyl-(3-methylsulfonylpropyl)azanium.
What is the SMILES notation for 2-[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]oxyethyl-dimethyl-(3-methylsulfonylpropyl)azanium?
The canonical SMILES for 2-[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]oxyethyl-dimethyl-(3-methylsulfonylpropyl)azanium is CCC(CCCC(C)(C)C(=O)OCC[N+](C)(C)CCCS(C)(=O)=O)N1CCCC1=O.
What is the InChIKey of 2-[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]oxyethyl-dimethyl-(3-methylsulfonylpropyl)azanium?
The InChIKey is UEQGLJSUYDXERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N2O5S/c1-7-19(23-14-9-12-20(23)25)11-8-13-22(2,3)21(26)29-17-16-24(4,5)15-10-18-30(6,27)28/h19H,7-18H2,1-6H3/q+1.
What are the key properties of 2-[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]oxyethyl-dimethyl-(3-methylsulfonylpropyl)azanium?
2-[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]oxyethyl-dimethyl-(3-methylsulfonylpropyl)azanium has a molecular weight of 447.66 g/mol, XLogP of 2.64, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)octanoyl]oxyethyl-dimethyl-(3-methylsulfonylpropyl)azanium is sourced from PubChem (CID 90180359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).