4,6-dimethyl-3,4-dihydrooxathiazine 2,2-dioxide;ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylazanium

C14H31N2O5S+ — CID 158517389

IUPAC4,6-dimethyl-3,4-dihydrooxathiazine 2,2-dioxide;ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylazanium
SMILESCC1=CC(C)NS(=O)(=O)O1.CC[N+](C)(C)CCOCCOC
InChIInChI=1S/C9H22NO2.C5H9NO3S/c1-5-10(2,3)6-7-12-9-8-11-4;1-4-3-5(2)9-10(7,8)6-4/h5-9H2,1-4H3;3-4,6H,1-2H3/q+1;
InChIKeyPGVYJOJTNTXVRX-UHFFFAOYSA-N
MW339.48 g/mol
LogP0.89
Rot. Bonds7

About 4,6-dimethyl-3,4-dihydrooxathiazine 2,2-dioxide;ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylazanium

4,6-dimethyl-3,4-dihydrooxathiazine 2,2-dioxide;ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylazanium (PubChem CID 158517389) has the molecular formula C14H31N2O5S+ and a molecular weight of 339.48 g/mol. Its IUPAC name is 4,6-dimethyl-3,4-dihydrooxathiazine 2,2-dioxide;ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylazanium.

Molecular Properties

Compound Name4,6-dimethyl-3,4-dihydrooxathiazine 2,2-dioxide;ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylazanium
PubChem CID158517389
Molecular FormulaC14H31N2O5S+
Molecular Weight339.48 g/mol
Exact Mass339.19
IUPAC Name4,6-dimethyl-3,4-dihydrooxathiazine 2,2-dioxide;ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylazanium
SMILESCC1=CC(C)NS(=O)(=O)O1.CC[N+](C)(C)CCOCCOC
InChIInChI=1S/C9H22NO2.C5H9NO3S/c1-5-10(2,3)6-7-12-9-8-11-4;1-4-3-5(2)9-10(7,8)6-4/h5-9H2,1-4H3;3-4,6H,1-2H3/q+1;
InChIKeyPGVYJOJTNTXVRX-UHFFFAOYSA-N
XLogP0.89
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 50.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3,4-dihydrooxathiazine 2,2-dioxide;ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylazanium?
The IUPAC name of 4,6-dimethyl-3,4-dihydrooxathiazine 2,2-dioxide;ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylazanium (CID 158517389) is 4,6-dimethyl-3,4-dihydrooxathiazine 2,2-dioxide;ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylazanium.
What is the SMILES notation for 4,6-dimethyl-3,4-dihydrooxathiazine 2,2-dioxide;ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylazanium?
The canonical SMILES for 4,6-dimethyl-3,4-dihydrooxathiazine 2,2-dioxide;ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylazanium is CC1=CC(C)NS(=O)(=O)O1.CC[N+](C)(C)CCOCCOC.
What is the InChIKey of 4,6-dimethyl-3,4-dihydrooxathiazine 2,2-dioxide;ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylazanium?
The InChIKey is PGVYJOJTNTXVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22NO2.C5H9NO3S/c1-5-10(2,3)6-7-12-9-8-11-4;1-4-3-5(2)9-10(7,8)6-4/h5-9H2,1-4H3;3-4,6H,1-2H3/q+1;.
What are the key properties of 4,6-dimethyl-3,4-dihydrooxathiazine 2,2-dioxide;ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylazanium?
4,6-dimethyl-3,4-dihydrooxathiazine 2,2-dioxide;ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylazanium has a molecular weight of 339.48 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3,4-dihydrooxathiazine 2,2-dioxide;ethyl-[2-(2-methoxyethoxy)ethyl]-dimethylazanium is sourced from PubChem (CID 158517389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).