trimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium

C12H21N2O+ — CID 3088973

IUPACtrimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium
SMILESCC1CCC(=O)N1CC#CC[N+](C)(C)C
InChIInChI=1S/C12H21N2O/c1-11-7-8-12(15)13(11)9-5-6-10-14(2,3)4/h11H,7-10H2,1-4H3/q+1
InChIKeyCRWZEBOCBDVIPE-UHFFFAOYSA-N
MW209.31 g/mol
LogP0.71
Rot. Bonds2

About trimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium

trimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium (PubChem CID 3088973) has the molecular formula C12H21N2O+ and a molecular weight of 209.31 g/mol. Its IUPAC name is trimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium
PubChem CID3088973
Molecular FormulaC12H21N2O+
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Nametrimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium
SMILESCC1CCC(=O)N1CC#CC[N+](C)(C)C
InChIInChI=1S/C12H21N2O/c1-11-7-8-12(15)13(11)9-5-6-10-14(2,3)4/h11H,7-10H2,1-4H3/q+1
InChIKeyCRWZEBOCBDVIPE-UHFFFAOYSA-N
XLogP0.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 50.71
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-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium?
The IUPAC name of trimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium (CID 3088973) is trimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium.
What is the SMILES notation for trimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium?
The canonical SMILES for trimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium is CC1CCC(=O)N1CC#CC[N+](C)(C)C.
What is the InChIKey of trimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium?
The InChIKey is CRWZEBOCBDVIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O/c1-11-7-8-12(15)13(11)9-5-6-10-14(2,3)4/h11H,7-10H2,1-4H3/q+1.
What are the key properties of trimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium?
trimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium has a molecular weight of 209.31 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-(2-methyl-5-oxopyrrolidin-1-yl)but-2-ynyl]azanium is sourced from PubChem (CID 3088973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).