3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium

C12H21N2O+ — CID 15629545

IUPAC3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium
SMILESCC(=O)N1CCCC1C#CC[N+](C)(C)C
InChIInChI=1S/C12H21N2O/c1-11(15)13-9-5-7-12(13)8-6-10-14(2,3)4/h12H,5,7,9-10H2,1-4H3/q+1
InChIKeyYMBOTRCLXUOKER-UHFFFAOYSA-N
MW209.31 g/mol
LogP0.71
Rot. Bonds1

About 3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium

3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium (PubChem CID 15629545) has the molecular formula C12H21N2O+ and a molecular weight of 209.31 g/mol. Its IUPAC name is 3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium.

Molecular Properties

Compound Name3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium
PubChem CID15629545
Molecular FormulaC12H21N2O+
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium
SMILESCC(=O)N1CCCC1C#CC[N+](C)(C)C
InChIInChI=1S/C12H21N2O/c1-11(15)13-9-5-7-12(13)8-6-10-14(2,3)4/h12H,5,7,9-10H2,1-4H3/q+1
InChIKeyYMBOTRCLXUOKER-UHFFFAOYSA-N
XLogP0.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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 3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium?
The IUPAC name of 3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium (CID 15629545) is 3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium.
What is the SMILES notation for 3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium?
The canonical SMILES for 3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium is CC(=O)N1CCCC1C#CC[N+](C)(C)C.
What is the InChIKey of 3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium?
The InChIKey is YMBOTRCLXUOKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O/c1-11(15)13-9-5-7-12(13)8-6-10-14(2,3)4/h12H,5,7,9-10H2,1-4H3/q+1.
What are the key properties of 3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium?
3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium has a molecular weight of 209.31 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium is sourced from PubChem (CID 15629545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).