dodecyl-dimethyl-(2-methylsulfonylethyl)azanium

C17H38NO2S+ — CID 19926697

IUPACdodecyl-dimethyl-(2-methylsulfonylethyl)azanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCS(C)(=O)=O
InChIInChI=1S/C17H38NO2S/c1-5-6-7-8-9-10-11-12-13-14-15-18(2,3)16-17-21(4,19)20/h5-17H2,1-4H3/q+1
InChIKeyGJWFJIKGWXPVAX-UHFFFAOYSA-N
MW320.56 g/mol
LogP4.03
Rot. Bonds14

About dodecyl-dimethyl-(2-methylsulfonylethyl)azanium

dodecyl-dimethyl-(2-methylsulfonylethyl)azanium (PubChem CID 19926697) has the molecular formula C17H38NO2S+ and a molecular weight of 320.56 g/mol. Its IUPAC name is dodecyl-dimethyl-(2-methylsulfonylethyl)azanium.

Molecular Properties

Compound Namedodecyl-dimethyl-(2-methylsulfonylethyl)azanium
PubChem CID19926697
Molecular FormulaC17H38NO2S+
Molecular Weight320.56 g/mol
Exact Mass320.26
IUPAC Namedodecyl-dimethyl-(2-methylsulfonylethyl)azanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCS(C)(=O)=O
InChIInChI=1S/C17H38NO2S/c1-5-6-7-8-9-10-11-12-13-14-15-18(2,3)16-17-21(4,19)20/h5-17H2,1-4H3/q+1
InChIKeyGJWFJIKGWXPVAX-UHFFFAOYSA-N
XLogP4.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.56
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

dimethyl(dioctadecyl)azanium;methanesulfonic acid
CID 18186056
2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate
CID 15047029
didecyl(dimethyl)azanium sulfate
CID 21195390
didecyl(dimethyl)azanium;sulfuric acid
CID 174764452
dimethyl(dioctadecyl)azanium;sulfuric acid
CID 87145734
lithium;dimethyl(dioctadecyl)azanium;hydride
CID 174571787
heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 175704870
hexatriacontyl-hexyl-dimethylazanium
CID 141487817
dodecyl-dimethyl-undecylazanium
CID 21491028
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787

Frequently Asked Questions

What is the IUPAC name of dodecyl-dimethyl-(2-methylsulfonylethyl)azanium?
The IUPAC name of dodecyl-dimethyl-(2-methylsulfonylethyl)azanium (CID 19926697) is dodecyl-dimethyl-(2-methylsulfonylethyl)azanium.
What is the SMILES notation for dodecyl-dimethyl-(2-methylsulfonylethyl)azanium?
The canonical SMILES for dodecyl-dimethyl-(2-methylsulfonylethyl)azanium is CCCCCCCCCCCC[N+](C)(C)CCS(C)(=O)=O.
What is the InChIKey of dodecyl-dimethyl-(2-methylsulfonylethyl)azanium?
The InChIKey is GJWFJIKGWXPVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38NO2S/c1-5-6-7-8-9-10-11-12-13-14-15-18(2,3)16-17-21(4,19)20/h5-17H2,1-4H3/q+1.
What are the key properties of dodecyl-dimethyl-(2-methylsulfonylethyl)azanium?
dodecyl-dimethyl-(2-methylsulfonylethyl)azanium has a molecular weight of 320.56 g/mol, XLogP of 4.03, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dimethyl-(2-methylsulfonylethyl)azanium is sourced from PubChem (CID 19926697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).