dimethyl-(2-methylsulfanylethyl)-octylazanium

C13H30NS+ — CID 14625661

IUPACdimethyl-(2-methylsulfanylethyl)-octylazanium
SMILESCCCCCCCC[N+](C)(C)CCSC
InChIInChI=1S/C13H30NS/c1-5-6-7-8-9-10-11-14(2,3)12-13-15-4/h5-13H2,1-4H3/q+1
InChIKeyMVLOVEXPJLSSFC-UHFFFAOYSA-N
MW232.46 g/mol
LogP3.79
Rot. Bonds10

About dimethyl-(2-methylsulfanylethyl)-octylazanium

dimethyl-(2-methylsulfanylethyl)-octylazanium (PubChem CID 14625661) has the molecular formula C13H30NS+ and a molecular weight of 232.46 g/mol. Its IUPAC name is dimethyl-(2-methylsulfanylethyl)-octylazanium.

Molecular Properties

Compound Namedimethyl-(2-methylsulfanylethyl)-octylazanium
PubChem CID14625661
Molecular FormulaC13H30NS+
Molecular Weight232.46 g/mol
Exact Mass232.21
IUPAC Namedimethyl-(2-methylsulfanylethyl)-octylazanium
SMILESCCCCCCCC[N+](C)(C)CCSC
InChIInChI=1S/C13H30NS/c1-5-6-7-8-9-10-11-14(2,3)12-13-15-4/h5-13H2,1-4H3/q+1
InChIKeyMVLOVEXPJLSSFC-UHFFFAOYSA-N
XLogP3.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.46
LogP ≤ 53.79
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

2-[2-[dimethyl(undecyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-undecylazanium
CID 101431883
dimethyl-pentyl-tridecylazanium
CID 160884159
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
decyl-heptadecyl-dimethylazanium
CID 22158969
dodecyl-dimethyl-undecylazanium
CID 21491028
decyl-[5-[decyl(dimethyl)azaniumyl]pentyl]-dimethylazanium
CID 12958282

Frequently Asked Questions

What is the IUPAC name of dimethyl-(2-methylsulfanylethyl)-octylazanium?
The IUPAC name of dimethyl-(2-methylsulfanylethyl)-octylazanium (CID 14625661) is dimethyl-(2-methylsulfanylethyl)-octylazanium.
What is the SMILES notation for dimethyl-(2-methylsulfanylethyl)-octylazanium?
The canonical SMILES for dimethyl-(2-methylsulfanylethyl)-octylazanium is CCCCCCCC[N+](C)(C)CCSC.
What is the InChIKey of dimethyl-(2-methylsulfanylethyl)-octylazanium?
The InChIKey is MVLOVEXPJLSSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30NS/c1-5-6-7-8-9-10-11-14(2,3)12-13-15-4/h5-13H2,1-4H3/q+1.
What are the key properties of dimethyl-(2-methylsulfanylethyl)-octylazanium?
dimethyl-(2-methylsulfanylethyl)-octylazanium has a molecular weight of 232.46 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2-methylsulfanylethyl)-octylazanium is sourced from PubChem (CID 14625661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).