1-octyl-4-propylpiperidin-1-ium acetate

C18H37NO2 — CID 171569689

IUPAC1-octyl-4-propylpiperidin-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCC[NH+]1CCC(CCC)CC1
InChIInChI=1S/C16H33N.C2H4O2/c1-3-5-6-7-8-9-13-17-14-11-16(10-4-2)12-15-17;1-2(3)4/h16H,3-15H2,1-2H3;1H3,(H,3,4)
InChIKeyJJHXCCCXOHSPKH-UHFFFAOYSA-N
MW299.50 g/mol
LogP2.20
Rot. Bonds9

About 1-octyl-4-propylpiperidin-1-ium acetate

1-octyl-4-propylpiperidin-1-ium acetate (PubChem CID 171569689) has the molecular formula C18H37NO2 and a molecular weight of 299.50 g/mol. Its IUPAC name is 1-octyl-4-propylpiperidin-1-ium acetate.

Molecular Properties

Compound Name1-octyl-4-propylpiperidin-1-ium acetate
PubChem CID171569689
Molecular FormulaC18H37NO2
Molecular Weight299.50 g/mol
Exact Mass299.28
IUPAC Name1-octyl-4-propylpiperidin-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCC[NH+]1CCC(CCC)CC1
InChIInChI=1S/C16H33N.C2H4O2/c1-3-5-6-7-8-9-13-17-14-11-16(10-4-2)12-15-17;1-2(3)4/h16H,3-15H2,1-2H3;1H3,(H,3,4)
InChIKeyJJHXCCCXOHSPKH-UHFFFAOYSA-N
XLogP2.20
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.50
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-heptyl-4-propylpiperidin-1-ium acetate
CID 171571623
3-butyl-1-undecylpyrrolidin-1-ium acetate
CID 171570222
1-dodecyl-3-ethylpyrrolidin-1-ium acetate
CID 171570297
3-ethyl-1-undecylpyrrolidin-1-ium acetate
CID 171571276
1-decylpyrrolidin-1-ium acetate
CID 171569626
4-butyl-1-nonylpiperidin-1-ium chloride
CID 171570141
4-butyl-1-heptylpiperidin-1-ium;methanesulfonate
CID 171570444
4-butyl-1-dodecylpiperidin-1-ium;methanesulfonate
CID 171570617
4-butyl-1-octylpiperidin-1-ium cyanide
CID 171571334
4-ethyl-1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615545
1-dodecyl-3-propylpyrrolidin-1-ium cyanide
CID 171571319
3-propyl-1-undecylpyrrolidin-1-ium cyanide
CID 171571155

Frequently Asked Questions

What is the IUPAC name of 1-octyl-4-propylpiperidin-1-ium acetate?
The IUPAC name of 1-octyl-4-propylpiperidin-1-ium acetate (CID 171569689) is 1-octyl-4-propylpiperidin-1-ium acetate.
What is the SMILES notation for 1-octyl-4-propylpiperidin-1-ium acetate?
The canonical SMILES for 1-octyl-4-propylpiperidin-1-ium acetate is CC(=O)[O-].CCCCCCCC[NH+]1CCC(CCC)CC1.
What is the InChIKey of 1-octyl-4-propylpiperidin-1-ium acetate?
The InChIKey is JJHXCCCXOHSPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N.C2H4O2/c1-3-5-6-7-8-9-13-17-14-11-16(10-4-2)12-15-17;1-2(3)4/h16H,3-15H2,1-2H3;1H3,(H,3,4).
What are the key properties of 1-octyl-4-propylpiperidin-1-ium acetate?
1-octyl-4-propylpiperidin-1-ium acetate has a molecular weight of 299.50 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4-propylpiperidin-1-ium acetate is sourced from PubChem (CID 171569689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).