2-[4-[2-[dimethyl(oxido)azaniumyl]ethoxy]thiophen-3-yl]oxy-N,N-dimethylethanamine oxide

C12H22N2O4S — CID 169052003

IUPAC2-[4-[2-[dimethyl(oxido)azaniumyl]ethoxy]thiophen-3-yl]oxy-N,N-dimethylethanamine oxide
SMILESC[N+](C)([O-])CCOc1cscc1OCC[N+](C)(C)[O-]
InChIInChI=1S/C12H22N2O4S/c1-13(2,15)5-7-17-11-9-19-10-12(11)18-8-6-14(3,4)16/h9-10H,5-8H2,1-4H3
InChIKeyGAIPZOLJBMVDDZ-UHFFFAOYSA-N
MW290.38 g/mol
LogP1.65
Rot. Bonds8

About 2-[4-[2-[dimethyl(oxido)azaniumyl]ethoxy]thiophen-3-yl]oxy-N,N-dimethylethanamine oxide

2-[4-[2-[dimethyl(oxido)azaniumyl]ethoxy]thiophen-3-yl]oxy-N,N-dimethylethanamine oxide (PubChem CID 169052003) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-[4-[2-[dimethyl(oxido)azaniumyl]ethoxy]thiophen-3-yl]oxy-N,N-dimethylethanamine oxide.

Molecular Properties

Compound Name2-[4-[2-[dimethyl(oxido)azaniumyl]ethoxy]thiophen-3-yl]oxy-N,N-dimethylethanamine oxide
PubChem CID169052003
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name2-[4-[2-[dimethyl(oxido)azaniumyl]ethoxy]thiophen-3-yl]oxy-N,N-dimethylethanamine oxide
SMILESC[N+](C)([O-])CCOc1cscc1OCC[N+](C)(C)[O-]
InChIInChI=1S/C12H22N2O4S/c1-13(2,15)5-7-17-11-9-19-10-12(11)18-8-6-14(3,4)16/h9-10H,5-8H2,1-4H3
InChIKeyGAIPZOLJBMVDDZ-UHFFFAOYSA-N
XLogP1.65
TPSA64.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[dimethyl(oxido)azaniumyl]ethoxy]thiophen-3-yl]oxy-N,N-dimethylethanamine oxide?
The IUPAC name of 2-[4-[2-[dimethyl(oxido)azaniumyl]ethoxy]thiophen-3-yl]oxy-N,N-dimethylethanamine oxide (CID 169052003) is 2-[4-[2-[dimethyl(oxido)azaniumyl]ethoxy]thiophen-3-yl]oxy-N,N-dimethylethanamine oxide.
What is the SMILES notation for 2-[4-[2-[dimethyl(oxido)azaniumyl]ethoxy]thiophen-3-yl]oxy-N,N-dimethylethanamine oxide?
The canonical SMILES for 2-[4-[2-[dimethyl(oxido)azaniumyl]ethoxy]thiophen-3-yl]oxy-N,N-dimethylethanamine oxide is C[N+](C)([O-])CCOc1cscc1OCC[N+](C)(C)[O-].
What is the InChIKey of 2-[4-[2-[dimethyl(oxido)azaniumyl]ethoxy]thiophen-3-yl]oxy-N,N-dimethylethanamine oxide?
The InChIKey is GAIPZOLJBMVDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-13(2,15)5-7-17-11-9-19-10-12(11)18-8-6-14(3,4)16/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-[4-[2-[dimethyl(oxido)azaniumyl]ethoxy]thiophen-3-yl]oxy-N,N-dimethylethanamine oxide?
2-[4-[2-[dimethyl(oxido)azaniumyl]ethoxy]thiophen-3-yl]oxy-N,N-dimethylethanamine oxide has a molecular weight of 290.38 g/mol, XLogP of 1.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[dimethyl(oxido)azaniumyl]ethoxy]thiophen-3-yl]oxy-N,N-dimethylethanamine oxide is sourced from PubChem (CID 169052003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).