2-ethynyl-1,1-dimethylpyrrolidin-1-ium

C8H14N+ — CID 162770854

IUPAC2-ethynyl-1,1-dimethylpyrrolidin-1-ium
SMILESC#CC1CCC[N+]1(C)C
InChIInChI=1S/C8H14N/c1-4-8-6-5-7-9(8,2)3/h1,8H,5-7H2,2-3H3/q+1
InChIKeyKMSPTMBDJOLKAH-UHFFFAOYSA-N
MW124.21 g/mol
LogP0.86
Rot. Bonds

About 2-ethynyl-1,1-dimethylpyrrolidin-1-ium

2-ethynyl-1,1-dimethylpyrrolidin-1-ium (PubChem CID 162770854) has the molecular formula C8H14N+ and a molecular weight of 124.21 g/mol. Its IUPAC name is 2-ethynyl-1,1-dimethylpyrrolidin-1-ium.

Molecular Properties

Compound Name2-ethynyl-1,1-dimethylpyrrolidin-1-ium
PubChem CID162770854
Molecular FormulaC8H14N+
Molecular Weight124.21 g/mol
Exact Mass124.11
IUPAC Name2-ethynyl-1,1-dimethylpyrrolidin-1-ium
SMILESC#CC1CCC[N+]1(C)C
InChIInChI=1S/C8H14N/c1-4-8-6-5-7-9(8,2)3/h1,8H,5-7H2,2-3H3/q+1
InChIKeyKMSPTMBDJOLKAH-UHFFFAOYSA-N
XLogP0.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.21
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 2-ethynyl-1,1-dimethylpyrrolidin-1-ium?
The IUPAC name of 2-ethynyl-1,1-dimethylpyrrolidin-1-ium (CID 162770854) is 2-ethynyl-1,1-dimethylpyrrolidin-1-ium.
What is the SMILES notation for 2-ethynyl-1,1-dimethylpyrrolidin-1-ium?
The canonical SMILES for 2-ethynyl-1,1-dimethylpyrrolidin-1-ium is C#CC1CCC[N+]1(C)C.
What is the InChIKey of 2-ethynyl-1,1-dimethylpyrrolidin-1-ium?
The InChIKey is KMSPTMBDJOLKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N/c1-4-8-6-5-7-9(8,2)3/h1,8H,5-7H2,2-3H3/q+1.
What are the key properties of 2-ethynyl-1,1-dimethylpyrrolidin-1-ium?
2-ethynyl-1,1-dimethylpyrrolidin-1-ium has a molecular weight of 124.21 g/mol, XLogP of 0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1,1-dimethylpyrrolidin-1-ium is sourced from PubChem (CID 162770854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).