ethyl-[2-(2-methoxyethoxy)-1-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-dimethylazanium

C13H27N2O3S+ — CID 121364158

IUPACethyl-[2-(2-methoxyethoxy)-1-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-dimethylazanium
SMILESCC[N+](C)(C)C(COCCOC)C1C=C(C)OSN1
InChIInChI=1S/C13H27N2O3S/c1-6-15(3,4)13(10-17-8-7-16-5)12-9-11(2)18-19-14-12/h9,12-14H,6-8,10H2,1-5H3/q+1
InChIKeyABRPZRNXZJSXBR-UHFFFAOYSA-N
MW291.44 g/mol
LogP1.57
Rot. Bonds8

About ethyl-[2-(2-methoxyethoxy)-1-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-dimethylazanium

ethyl-[2-(2-methoxyethoxy)-1-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-dimethylazanium (PubChem CID 121364158) has the molecular formula C13H27N2O3S+ and a molecular weight of 291.44 g/mol. Its IUPAC name is ethyl-[2-(2-methoxyethoxy)-1-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-dimethylazanium.

Molecular Properties

Compound Nameethyl-[2-(2-methoxyethoxy)-1-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-dimethylazanium
PubChem CID121364158
Molecular FormulaC13H27N2O3S+
Molecular Weight291.44 g/mol
Exact Mass291.17
IUPAC Nameethyl-[2-(2-methoxyethoxy)-1-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-dimethylazanium
SMILESCC[N+](C)(C)C(COCCOC)C1C=C(C)OSN1
InChIInChI=1S/C13H27N2O3S/c1-6-15(3,4)13(10-17-8-7-16-5)12-9-11(2)18-19-14-12/h9,12-14H,6-8,10H2,1-5H3/q+1
InChIKeyABRPZRNXZJSXBR-UHFFFAOYSA-N
XLogP1.57
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 51.57
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'}

Analyze ethyl-[2-(2-methoxyethoxy)-1-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 121364163
CID 121364163
CID 158517389
CID 158517389
CID 102647682
CID 102647682
CID 102647685
CID 102647685
CID 102647769
CID 102647769
CID 102647770
CID 102647770
CID 102647771
CID 102647771
CID 102647772
CID 102647772
CID 102928391
CID 102928391
CID 102928610
CID 102928610
CID 113720395
CID 113720395

Frequently Asked Questions

What is the IUPAC name of ethyl-[2-(2-methoxyethoxy)-1-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-dimethylazanium?
The IUPAC name of ethyl-[2-(2-methoxyethoxy)-1-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-dimethylazanium (CID 121364158) is ethyl-[2-(2-methoxyethoxy)-1-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-dimethylazanium.
What is the SMILES notation for ethyl-[2-(2-methoxyethoxy)-1-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-dimethylazanium?
The canonical SMILES for ethyl-[2-(2-methoxyethoxy)-1-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-dimethylazanium is CC[N+](C)(C)C(COCCOC)C1C=C(C)OSN1.
What is the InChIKey of ethyl-[2-(2-methoxyethoxy)-1-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-dimethylazanium?
The InChIKey is ABRPZRNXZJSXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N2O3S/c1-6-15(3,4)13(10-17-8-7-16-5)12-9-11(2)18-19-14-12/h9,12-14H,6-8,10H2,1-5H3/q+1.
What are the key properties of ethyl-[2-(2-methoxyethoxy)-1-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-dimethylazanium?
ethyl-[2-(2-methoxyethoxy)-1-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-dimethylazanium has a molecular weight of 291.44 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-(2-methoxyethoxy)-1-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-dimethylazanium is sourced from PubChem (CID 121364158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).