trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium

C11H19N2O+ — CID 4629

IUPACtrimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium
SMILESC[N+](C)(C)CC#CCN1CCCC1=O
InChIInChI=1S/C11H19N2O/c1-13(2,3)10-5-4-8-12-9-6-7-11(12)14/h6-10H2,1-3H3/q+1
InChIKeyCANZROMYQDHYHR-UHFFFAOYSA-N
MW195.29 g/mol
LogP0.32
Rot. Bonds2

About trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium

trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium (PubChem CID 4629) has the molecular formula C11H19N2O+ and a molecular weight of 195.29 g/mol. Its IUPAC name is trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium
PubChem CID4629
Molecular FormulaC11H19N2O+
Molecular Weight195.29 g/mol
Exact Mass195.15
IUPAC Nametrimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium
SMILESC[N+](C)(C)CC#CCN1CCCC1=O
InChIInChI=1S/C11H19N2O/c1-13(2,3)10-5-4-8-12-9-6-7-11(12)14/h6-10H2,1-3H3/q+1
InChIKeyCANZROMYQDHYHR-UHFFFAOYSA-N
XLogP0.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium?
The IUPAC name of trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium (CID 4629) is trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium.
What is the SMILES notation for trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium?
The canonical SMILES for trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium is C[N+](C)(C)CC#CCN1CCCC1=O.
What is the InChIKey of trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium?
The InChIKey is CANZROMYQDHYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O/c1-13(2,3)10-5-4-8-12-9-6-7-11(12)14/h6-10H2,1-3H3/q+1.
What are the key properties of trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium?
trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium has a molecular weight of 195.29 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]azanium is sourced from PubChem (CID 4629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).