1-butyl-1-octylpyrrolidin-1-ium

C16H34N+ — CID 66835414

IUPAC1-butyl-1-octylpyrrolidin-1-ium
SMILESCCCCCCCC[N+]1(CCCC)CCCC1
InChIInChI=1S/C16H34N/c1-3-5-7-8-9-10-14-17(13-6-4-2)15-11-12-16-17/h3-16H2,1-2H3/q+1
InChIKeyWNUMOMQLEHPHJX-UHFFFAOYSA-N
MW240.45 g/mol
LogP4.76
Rot. Bonds10

About 1-butyl-1-octylpyrrolidin-1-ium

1-butyl-1-octylpyrrolidin-1-ium (PubChem CID 66835414) has the molecular formula C16H34N+ and a molecular weight of 240.45 g/mol. Its IUPAC name is 1-butyl-1-octylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-butyl-1-octylpyrrolidin-1-ium
PubChem CID66835414
Molecular FormulaC16H34N+
Molecular Weight240.45 g/mol
Exact Mass240.27
IUPAC Name1-butyl-1-octylpyrrolidin-1-ium
SMILESCCCCCCCC[N+]1(CCCC)CCCC1
InChIInChI=1S/C16H34N/c1-3-5-7-8-9-10-14-17(13-6-4-2)15-11-12-16-17/h3-16H2,1-2H3/q+1
InChIKeyWNUMOMQLEHPHJX-UHFFFAOYSA-N
XLogP4.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.45
LogP ≤ 54.76
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-butyl-1-heptadecylpyrrolidin-1-ium
CID 69388710
1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
CID 102527529
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-heptadecyl-1-octadecylpyrrolidin-1-ium
CID 69389776
1,1-di(nonadecyl)pyrrolidin-1-ium
CID 69397839
1-nonadecyl-1-octadecylpyrrolidin-1-ium
CID 69388372
1-dodecyl-1-pentylpyrrolidin-1-ium
CID 69392906
1,1-dioctylpiperidin-1-ium
CID 23148538
1-dodecyl-1-[14-(1-dodecylpyrrolidin-1-ium-1-yl)tetradecyl]pyrrolidin-1-ium dibromide
CID 175685029
1-dodecyl-1-octylpiperidin-1-ium
CID 172831286

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-octylpyrrolidin-1-ium?
The IUPAC name of 1-butyl-1-octylpyrrolidin-1-ium (CID 66835414) is 1-butyl-1-octylpyrrolidin-1-ium.
What is the SMILES notation for 1-butyl-1-octylpyrrolidin-1-ium?
The canonical SMILES for 1-butyl-1-octylpyrrolidin-1-ium is CCCCCCCC[N+]1(CCCC)CCCC1.
What is the InChIKey of 1-butyl-1-octylpyrrolidin-1-ium?
The InChIKey is WNUMOMQLEHPHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N/c1-3-5-7-8-9-10-14-17(13-6-4-2)15-11-12-16-17/h3-16H2,1-2H3/q+1.
What are the key properties of 1-butyl-1-octylpyrrolidin-1-ium?
1-butyl-1-octylpyrrolidin-1-ium has a molecular weight of 240.45 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-octylpyrrolidin-1-ium is sourced from PubChem (CID 66835414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).