4,4-dioctylthiomorpholin-4-ium

C20H42NS+ — CID 172833863

IUPAC4,4-dioctylthiomorpholin-4-ium
SMILESCCCCCCCC[N+]1(CCCCCCCC)CCSCC1
InChIInChI=1S/C20H42NS/c1-3-5-7-9-11-13-15-21(17-19-22-20-18-21)16-14-12-10-8-6-4-2/h3-20H2,1-2H3/q+1
InChIKeyVWPSPTPZCCOBAA-UHFFFAOYSA-N
MW328.63 g/mol
LogP6.27
Rot. Bonds14

About 4,4-dioctylthiomorpholin-4-ium

4,4-dioctylthiomorpholin-4-ium (PubChem CID 172833863) has the molecular formula C20H42NS+ and a molecular weight of 328.63 g/mol. Its IUPAC name is 4,4-dioctylthiomorpholin-4-ium.

Molecular Properties

Compound Name4,4-dioctylthiomorpholin-4-ium
PubChem CID172833863
Molecular FormulaC20H42NS+
Molecular Weight328.63 g/mol
Exact Mass328.30
IUPAC Name4,4-dioctylthiomorpholin-4-ium
SMILESCCCCCCCC[N+]1(CCCCCCCC)CCSCC1
InChIInChI=1S/C20H42NS/c1-3-5-7-9-11-13-15-21(17-19-22-20-18-21)16-14-12-10-8-6-4-2/h3-20H2,1-2H3/q+1
InChIKeyVWPSPTPZCCOBAA-UHFFFAOYSA-N
XLogP6.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.63
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

4-dodecyl-4-octylthiomorpholin-4-ium
CID 172718105
1,1-didecylaziridin-1-ium
CID 87392693
1,1-dioctylpiperidin-1-ium
CID 23148538
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
1,1-di(nonadecyl)pyrrolidin-1-ium
CID 69397839
1-nonadecyl-1-octadecylpyrrolidin-1-ium
CID 69388372
1-dodecyl-1-pentylpyrrolidin-1-ium
CID 69392906
1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
CID 102527529

Frequently Asked Questions

What is the IUPAC name of 4,4-dioctylthiomorpholin-4-ium?
The IUPAC name of 4,4-dioctylthiomorpholin-4-ium (CID 172833863) is 4,4-dioctylthiomorpholin-4-ium.
What is the SMILES notation for 4,4-dioctylthiomorpholin-4-ium?
The canonical SMILES for 4,4-dioctylthiomorpholin-4-ium is CCCCCCCC[N+]1(CCCCCCCC)CCSCC1.
What is the InChIKey of 4,4-dioctylthiomorpholin-4-ium?
The InChIKey is VWPSPTPZCCOBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42NS/c1-3-5-7-9-11-13-15-21(17-19-22-20-18-21)16-14-12-10-8-6-4-2/h3-20H2,1-2H3/q+1.
What are the key properties of 4,4-dioctylthiomorpholin-4-ium?
4,4-dioctylthiomorpholin-4-ium has a molecular weight of 328.63 g/mol, XLogP of 6.27, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dioctylthiomorpholin-4-ium is sourced from PubChem (CID 172833863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).