(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl-trimethylazanium

C12H23N2O2+ — CID 157179018

IUPAC(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl-trimethylazanium
SMILESCC(C)(C)C1CC(=O)N(C[N+](C)(C)C)C1=O
InChIInChI=1S/C12H23N2O2/c1-12(2,3)9-7-10(15)13(11(9)16)8-14(4,5)6/h9H,7-8H2,1-6H3/q+1
InChIKeyJLQSRUBDNCWDKM-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.07
Rot. Bonds2

About (3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl-trimethylazanium

(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl-trimethylazanium (PubChem CID 157179018) has the molecular formula C12H23N2O2+ and a molecular weight of 227.33 g/mol. Its IUPAC name is (3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl-trimethylazanium.

Molecular Properties

Compound Name(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl-trimethylazanium
PubChem CID157179018
Molecular FormulaC12H23N2O2+
Molecular Weight227.33 g/mol
Exact Mass227.18
IUPAC Name(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl-trimethylazanium
SMILESCC(C)(C)C1CC(=O)N(C[N+](C)(C)C)C1=O
InChIInChI=1S/C12H23N2O2/c1-12(2,3)9-7-10(15)13(11(9)16)8-14(4,5)6/h9H,7-8H2,1-6H3/q+1
InChIKeyJLQSRUBDNCWDKM-UHFFFAOYSA-N
XLogP1.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl-trimethylazanium?
The IUPAC name of (3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl-trimethylazanium (CID 157179018) is (3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl-trimethylazanium.
What is the SMILES notation for (3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl-trimethylazanium?
The canonical SMILES for (3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl-trimethylazanium is CC(C)(C)C1CC(=O)N(C[N+](C)(C)C)C1=O.
What is the InChIKey of (3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl-trimethylazanium?
The InChIKey is JLQSRUBDNCWDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N2O2/c1-12(2,3)9-7-10(15)13(11(9)16)8-14(4,5)6/h9H,7-8H2,1-6H3/q+1.
What are the key properties of (3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl-trimethylazanium?
(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl-trimethylazanium has a molecular weight of 227.33 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl-trimethylazanium is sourced from PubChem (CID 157179018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).