1,1-dioctylpiperidin-1-ium

C21H44N+ — CID 23148538

IUPAC1,1-dioctylpiperidin-1-ium
SMILESCCCCCCCC[N+]1(CCCCCCCC)CCCCC1
InChIInChI=1S/C21H44N/c1-3-5-7-9-11-14-18-22(20-16-13-17-21-22)19-15-12-10-8-6-4-2/h3-21H2,1-2H3/q+1
InChIKeyVOMDLGJFVWMWAT-UHFFFAOYSA-N
MW310.59 g/mol
LogP6.71
Rot. Bonds14

About 1,1-dioctylpiperidin-1-ium

1,1-dioctylpiperidin-1-ium (PubChem CID 23148538) has the molecular formula C21H44N+ and a molecular weight of 310.59 g/mol. Its IUPAC name is 1,1-dioctylpiperidin-1-ium.

Molecular Properties

Compound Name1,1-dioctylpiperidin-1-ium
PubChem CID23148538
Molecular FormulaC21H44N+
Molecular Weight310.59 g/mol
Exact Mass310.35
IUPAC Name1,1-dioctylpiperidin-1-ium
SMILESCCCCCCCC[N+]1(CCCCCCCC)CCCCC1
InChIInChI=1S/C21H44N/c1-3-5-7-9-11-14-18-22(20-16-13-17-21-22)19-15-12-10-8-6-4-2/h3-21H2,1-2H3/q+1
InChIKeyVOMDLGJFVWMWAT-UHFFFAOYSA-N
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.59
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-dodecyl-1-octylpiperidin-1-ium
CID 172831286
1-heptadecyl-1-octadecylpyrrolidin-1-ium
CID 69389776
1-hexadecyl-1-pentadecylpyrrolidin-1-ium
CID 69388333
1-heptyl-1-undecylpyrrolidin-1-ium
CID 69393872
1-octadecyl-1-[4-(1-octadecylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium
CID 122216104
1-nonadecyl-1-octadecylpyrrolidin-1-ium
CID 69388372
1-dodecyl-1-pentylpyrrolidin-1-ium
CID 69392906
1,1-di(nonadecyl)pyrrolidin-1-ium
CID 69397839
1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
CID 102527529
1-decyl-1-propylpiperidin-1-ium
CID 171570313
1-butyl-1-heptadecylpyrrolidin-1-ium
CID 69388710
1-dodecyl-1-[14-(1-dodecylpyrrolidin-1-ium-1-yl)tetradecyl]pyrrolidin-1-ium dibromide
CID 175685029

Frequently Asked Questions

What is the IUPAC name of 1,1-dioctylpiperidin-1-ium?
The IUPAC name of 1,1-dioctylpiperidin-1-ium (CID 23148538) is 1,1-dioctylpiperidin-1-ium.
What is the SMILES notation for 1,1-dioctylpiperidin-1-ium?
The canonical SMILES for 1,1-dioctylpiperidin-1-ium is CCCCCCCC[N+]1(CCCCCCCC)CCCCC1.
What is the InChIKey of 1,1-dioctylpiperidin-1-ium?
The InChIKey is VOMDLGJFVWMWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N/c1-3-5-7-9-11-14-18-22(20-16-13-17-21-22)19-15-12-10-8-6-4-2/h3-21H2,1-2H3/q+1.
What are the key properties of 1,1-dioctylpiperidin-1-ium?
1,1-dioctylpiperidin-1-ium has a molecular weight of 310.59 g/mol, XLogP of 6.71, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioctylpiperidin-1-ium is sourced from PubChem (CID 23148538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).