1-decylpyrrolidin-1-ium acetate

C16H33NO2 — CID 171569626

IUPAC1-decylpyrrolidin-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCC[NH+]1CCCC1
InChIInChI=1S/C14H29N.C2H4O2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-15;1-2(3)4/h2-14H2,1H3;1H3,(H,3,4)
InChIKeyCAZADQARYOPZDX-UHFFFAOYSA-N
MW271.44 g/mol
LogP1.56
Rot. Bonds9

About 1-decylpyrrolidin-1-ium acetate

1-decylpyrrolidin-1-ium acetate (PubChem CID 171569626) has the molecular formula C16H33NO2 and a molecular weight of 271.44 g/mol. Its IUPAC name is 1-decylpyrrolidin-1-ium acetate.

Molecular Properties

Compound Name1-decylpyrrolidin-1-ium acetate
PubChem CID171569626
Molecular FormulaC16H33NO2
Molecular Weight271.44 g/mol
Exact Mass271.25
IUPAC Name1-decylpyrrolidin-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCC[NH+]1CCCC1
InChIInChI=1S/C14H29N.C2H4O2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-15;1-2(3)4/h2-14H2,1H3;1H3,(H,3,4)
InChIKeyCAZADQARYOPZDX-UHFFFAOYSA-N
XLogP1.56
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.44
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-decylpyrrolidin-1-ium acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butylpyrrolidin-1-ium acetate
CID 118062280
1-octyl-4-propylpiperidin-1-ium acetate
CID 171569689
1-heptyl-4-propylpiperidin-1-ium acetate
CID 171571623
1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615609
1-hexyl-3-methylimidazolidin-1-ium acetate
CID 162325421
2-butyl-1-undecylpiperidin-1-ium acetate
CID 171569825
3-butyl-1-undecylpyrrolidin-1-ium acetate
CID 171570222
1-dodecyl-3-ethylpyrrolidin-1-ium acetate
CID 171570297
2-methyl-1-nonylpiperidin-1-ium acetate
CID 171569648
3-ethyl-1-undecylpyrrolidin-1-ium acetate
CID 171571276
1-butylpyrrolidin-1-ium;dihydrogen phosphate
CID 163359822
1-heptyl-4-methylpiperazine-1,4-diium
CID 101132983

Frequently Asked Questions

What is the IUPAC name of 1-decylpyrrolidin-1-ium acetate?
The IUPAC name of 1-decylpyrrolidin-1-ium acetate (CID 171569626) is 1-decylpyrrolidin-1-ium acetate.
What is the SMILES notation for 1-decylpyrrolidin-1-ium acetate?
The canonical SMILES for 1-decylpyrrolidin-1-ium acetate is CC(=O)[O-].CCCCCCCCCC[NH+]1CCCC1.
What is the InChIKey of 1-decylpyrrolidin-1-ium acetate?
The InChIKey is CAZADQARYOPZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N.C2H4O2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-15;1-2(3)4/h2-14H2,1H3;1H3,(H,3,4).
What are the key properties of 1-decylpyrrolidin-1-ium acetate?
1-decylpyrrolidin-1-ium acetate has a molecular weight of 271.44 g/mol, XLogP of 1.56, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decylpyrrolidin-1-ium acetate is sourced from PubChem (CID 171569626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).