2-(2-ethoxyethoxy)ethyl-ethyl-dimethylazanium;6-methyl-3,4-dihydrooxathiazine

C14H31N2O3S+ — CID 121364164

IUPAC2-(2-ethoxyethoxy)ethyl-ethyl-dimethylazanium;6-methyl-3,4-dihydrooxathiazine
SMILESCC1=CCNSO1.CCOCCOCC[N+](C)(C)CC
InChIInChI=1S/C10H24NO2.C4H7NOS/c1-5-11(3,4)7-8-13-10-9-12-6-2;1-4-2-3-5-7-6-4/h5-10H2,1-4H3;2,5H,3H2,1H3/q+1;
InChIKeyLIYLSEZPGJSQJK-UHFFFAOYSA-N
MW307.48 g/mol
LogP2.21
Rot. Bonds8

About 2-(2-ethoxyethoxy)ethyl-ethyl-dimethylazanium;6-methyl-3,4-dihydrooxathiazine

2-(2-ethoxyethoxy)ethyl-ethyl-dimethylazanium;6-methyl-3,4-dihydrooxathiazine (PubChem CID 121364164) has the molecular formula C14H31N2O3S+ and a molecular weight of 307.48 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)ethyl-ethyl-dimethylazanium;6-methyl-3,4-dihydrooxathiazine.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)ethyl-ethyl-dimethylazanium;6-methyl-3,4-dihydrooxathiazine
PubChem CID121364164
Molecular FormulaC14H31N2O3S+
Molecular Weight307.48 g/mol
Exact Mass307.20
IUPAC Name2-(2-ethoxyethoxy)ethyl-ethyl-dimethylazanium;6-methyl-3,4-dihydrooxathiazine
SMILESCC1=CCNSO1.CCOCCOCC[N+](C)(C)CC
InChIInChI=1S/C10H24NO2.C4H7NOS/c1-5-11(3,4)7-8-13-10-9-12-6-2;1-4-2-3-5-7-6-4/h5-10H2,1-4H3;2,5H,3H2,1H3/q+1;
InChIKeyLIYLSEZPGJSQJK-UHFFFAOYSA-N
XLogP2.21
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)ethyl-ethyl-dimethylazanium;6-methyl-3,4-dihydrooxathiazine?
The IUPAC name of 2-(2-ethoxyethoxy)ethyl-ethyl-dimethylazanium;6-methyl-3,4-dihydrooxathiazine (CID 121364164) is 2-(2-ethoxyethoxy)ethyl-ethyl-dimethylazanium;6-methyl-3,4-dihydrooxathiazine.
What is the SMILES notation for 2-(2-ethoxyethoxy)ethyl-ethyl-dimethylazanium;6-methyl-3,4-dihydrooxathiazine?
The canonical SMILES for 2-(2-ethoxyethoxy)ethyl-ethyl-dimethylazanium;6-methyl-3,4-dihydrooxathiazine is CC1=CCNSO1.CCOCCOCC[N+](C)(C)CC.
What is the InChIKey of 2-(2-ethoxyethoxy)ethyl-ethyl-dimethylazanium;6-methyl-3,4-dihydrooxathiazine?
The InChIKey is LIYLSEZPGJSQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24NO2.C4H7NOS/c1-5-11(3,4)7-8-13-10-9-12-6-2;1-4-2-3-5-7-6-4/h5-10H2,1-4H3;2,5H,3H2,1H3/q+1;.
What are the key properties of 2-(2-ethoxyethoxy)ethyl-ethyl-dimethylazanium;6-methyl-3,4-dihydrooxathiazine?
2-(2-ethoxyethoxy)ethyl-ethyl-dimethylazanium;6-methyl-3,4-dihydrooxathiazine has a molecular weight of 307.48 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)ethyl-ethyl-dimethylazanium;6-methyl-3,4-dihydrooxathiazine is sourced from PubChem (CID 121364164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).