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

C12H21IN2O — CID 15629544

IUPAC3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium iodide
SMILESCC(=O)N1CCCC1C#CC[N+](C)(C)C.[I-]
InChIInChI=1S/C12H21N2O.HI/c1-11(15)13-9-5-7-12(13)8-6-10-14(2,3)4;/h12H,5,7,9-10H2,1-4H3;1H/q+1;/p-1
InChIKeyXILMUBRJXDEOER-UHFFFAOYSA-M
MW336.22 g/mol
LogP-2.29
Rot. Bonds1

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

3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium iodide (PubChem CID 15629544) has the molecular formula C12H21IN2O and a molecular weight of 336.22 g/mol. Its IUPAC name is 3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium iodide.

Molecular Properties

Compound Name3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium iodide
PubChem CID15629544
Molecular FormulaC12H21IN2O
Molecular Weight336.22 g/mol
Exact Mass336.07
IUPAC Name3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium iodide
SMILESCC(=O)N1CCCC1C#CC[N+](C)(C)C.[I-]
InChIInChI=1S/C12H21N2O.HI/c1-11(15)13-9-5-7-12(13)8-6-10-14(2,3)4;/h12H,5,7,9-10H2,1-4H3;1H/q+1;/p-1
InChIKeyXILMUBRJXDEOER-UHFFFAOYSA-M
XLogP-2.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 5-2.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 iodide?
The IUPAC name of 3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium iodide (CID 15629544) is 3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium iodide.
What is the SMILES notation for 3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium iodide?
The canonical SMILES for 3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium iodide is CC(=O)N1CCCC1C#CC[N+](C)(C)C.[I-].
What is the InChIKey of 3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium iodide?
The InChIKey is XILMUBRJXDEOER-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21N2O.HI/c1-11(15)13-9-5-7-12(13)8-6-10-14(2,3)4;/h12H,5,7,9-10H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium iodide?
3-(1-acetylpyrrolidin-2-yl)prop-2-ynyl-trimethylazanium iodide has a molecular weight of 336.22 g/mol, XLogP of -2.29, 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 iodide is sourced from PubChem (CID 15629544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).