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

C14H29N2O3S+ — CID 121364163

IUPAC[2-(2-ethoxyethoxy)-2-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-ethyl-dimethylazanium
SMILESCCOCCOC(C[N+](C)(C)CC)C1C=C(C)OSN1
InChIInChI=1S/C14H29N2O3S/c1-6-16(4,5)11-14(18-9-8-17-7-2)13-10-12(3)19-20-15-13/h10,13-15H,6-9,11H2,1-5H3/q+1
InChIKeyFPIVIQGDZLDQKJ-UHFFFAOYSA-N
MW305.46 g/mol
LogP1.96
Rot. Bonds9

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

[2-(2-ethoxyethoxy)-2-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-ethyl-dimethylazanium (PubChem CID 121364163) has the molecular formula C14H29N2O3S+ and a molecular weight of 305.46 g/mol. Its IUPAC name is [2-(2-ethoxyethoxy)-2-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-ethyl-dimethylazanium.

Molecular Properties

Compound Name[2-(2-ethoxyethoxy)-2-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-ethyl-dimethylazanium
PubChem CID121364163
Molecular FormulaC14H29N2O3S+
Molecular Weight305.46 g/mol
Exact Mass305.19
IUPAC Name[2-(2-ethoxyethoxy)-2-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-ethyl-dimethylazanium
SMILESCCOCCOC(C[N+](C)(C)CC)C1C=C(C)OSN1
InChIInChI=1S/C14H29N2O3S/c1-6-16(4,5)11-14(18-9-8-17-7-2)13-10-12(3)19-20-15-13/h10,13-15H,6-9,11H2,1-5H3/q+1
InChIKeyFPIVIQGDZLDQKJ-UHFFFAOYSA-N
XLogP1.96
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 51.96
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)-2-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-ethyl-dimethylazanium?
The IUPAC name of [2-(2-ethoxyethoxy)-2-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-ethyl-dimethylazanium (CID 121364163) is [2-(2-ethoxyethoxy)-2-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-ethyl-dimethylazanium.
What is the SMILES notation for [2-(2-ethoxyethoxy)-2-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-ethyl-dimethylazanium?
The canonical SMILES for [2-(2-ethoxyethoxy)-2-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-ethyl-dimethylazanium is CCOCCOC(C[N+](C)(C)CC)C1C=C(C)OSN1.
What is the InChIKey of [2-(2-ethoxyethoxy)-2-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-ethyl-dimethylazanium?
The InChIKey is FPIVIQGDZLDQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N2O3S/c1-6-16(4,5)11-14(18-9-8-17-7-2)13-10-12(3)19-20-15-13/h10,13-15H,6-9,11H2,1-5H3/q+1.
What are the key properties of [2-(2-ethoxyethoxy)-2-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-ethyl-dimethylazanium?
[2-(2-ethoxyethoxy)-2-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-ethyl-dimethylazanium has a molecular weight of 305.46 g/mol, XLogP of 1.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyethoxy)-2-(6-methyl-3,4-dihydrooxathiazin-4-yl)ethyl]-ethyl-dimethylazanium is sourced from PubChem (CID 121364163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).