tributyl(8-methoxysulfonothioyloctyl)azanium

C21H46NO2S2+ — CID 5199526

IUPACtributyl(8-methoxysulfonothioyloctyl)azanium
SMILESCCCC[N+](CCCC)(CCCC)CCCCCCCCS(=O)(=S)OC
InChIInChI=1S/C21H46NO2S2/c1-5-8-17-22(18-9-6-2,19-10-7-3)20-15-13-11-12-14-16-21-26(23,25)24-4/h5-21H2,1-4H3/q+1
InChIKeyPPRFDUXWAOEHHG-UHFFFAOYSA-N
MW408.74 g/mol
LogP5.85
Rot. Bonds19

About tributyl(8-methoxysulfonothioyloctyl)azanium

tributyl(8-methoxysulfonothioyloctyl)azanium (PubChem CID 5199526) has the molecular formula C21H46NO2S2+ and a molecular weight of 408.74 g/mol. Its IUPAC name is tributyl(8-methoxysulfonothioyloctyl)azanium.

Molecular Properties

Compound Nametributyl(8-methoxysulfonothioyloctyl)azanium
PubChem CID5199526
Molecular FormulaC21H46NO2S2+
Molecular Weight408.74 g/mol
Exact Mass408.30
IUPAC Nametributyl(8-methoxysulfonothioyloctyl)azanium
SMILESCCCC[N+](CCCC)(CCCC)CCCCCCCCS(=O)(=S)OC
InChIInChI=1S/C21H46NO2S2/c1-5-8-17-22(18-9-6-2,19-10-7-3)20-15-13-11-12-14-16-21-26(23,25)24-4/h5-21H2,1-4H3/q+1
InChIKeyPPRFDUXWAOEHHG-UHFFFAOYSA-N
XLogP5.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.74
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

tributyl(hexadecyl)azanium
CID 3083031
dibutyl(diheptyl)azanium
CID 87534229
tributyl(heptyl)azanium
CID 5003685
tributyl(triacontyl)azanium
CID 153322884
azane;tetraoctadecylazanium
CID 172770815
butyl(trihexadecyl)azanium;hydrogen sulfate
CID 140570198
tributyl(dodecyl)azanium bromide
CID 19858509
butyl-heptyl-hexyl-pentylazanium iodide
CID 71382087
tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide
CID 15376281
dibutyl(dihexadecyl)azanium chloride
CID 87778770
tributyl(octacosyl)azanium bromide
CID 153322850
dibutyl(dihexadecyl)azanium bromide
CID 87776722

Frequently Asked Questions

What is the IUPAC name of tributyl(8-methoxysulfonothioyloctyl)azanium?
The IUPAC name of tributyl(8-methoxysulfonothioyloctyl)azanium (CID 5199526) is tributyl(8-methoxysulfonothioyloctyl)azanium.
What is the SMILES notation for tributyl(8-methoxysulfonothioyloctyl)azanium?
The canonical SMILES for tributyl(8-methoxysulfonothioyloctyl)azanium is CCCC[N+](CCCC)(CCCC)CCCCCCCCS(=O)(=S)OC.
What is the InChIKey of tributyl(8-methoxysulfonothioyloctyl)azanium?
The InChIKey is PPRFDUXWAOEHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46NO2S2/c1-5-8-17-22(18-9-6-2,19-10-7-3)20-15-13-11-12-14-16-21-26(23,25)24-4/h5-21H2,1-4H3/q+1.
What are the key properties of tributyl(8-methoxysulfonothioyloctyl)azanium?
tributyl(8-methoxysulfonothioyloctyl)azanium has a molecular weight of 408.74 g/mol, XLogP of 5.85, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(8-methoxysulfonothioyloctyl)azanium is sourced from PubChem (CID 5199526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).