trimethyl-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]but-2-ynyl]azanium

C11H17N2O2+ — CID 24809738

IUPACtrimethyl-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]but-2-ynyl]azanium
SMILESCc1cc(OCC#CC[N+](C)(C)C)no1
InChIInChI=1S/C11H17N2O2/c1-10-9-11(12-15-10)14-8-6-5-7-13(2,3)4/h9H,7-8H2,1-4H3/q+1
InChIKeySHEUDFANHWXKDD-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.07
Rot. Bonds3

About trimethyl-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]but-2-ynyl]azanium

trimethyl-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]but-2-ynyl]azanium (PubChem CID 24809738) has the molecular formula C11H17N2O2+ and a molecular weight of 209.27 g/mol. Its IUPAC name is trimethyl-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]but-2-ynyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]but-2-ynyl]azanium
PubChem CID24809738
Molecular FormulaC11H17N2O2+
Molecular Weight209.27 g/mol
Exact Mass209.13
IUPAC Nametrimethyl-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]but-2-ynyl]azanium
SMILESCc1cc(OCC#CC[N+](C)(C)C)no1
InChIInChI=1S/C11H17N2O2/c1-10-9-11(12-15-10)14-8-6-5-7-13(2,3)4/h9H,7-8H2,1-4H3/q+1
InChIKeySHEUDFANHWXKDD-UHFFFAOYSA-N
XLogP1.07
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]but-2-ynyl]azanium?
The IUPAC name of trimethyl-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]but-2-ynyl]azanium (CID 24809738) is trimethyl-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]but-2-ynyl]azanium.
What is the SMILES notation for trimethyl-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]but-2-ynyl]azanium?
The canonical SMILES for trimethyl-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]but-2-ynyl]azanium is Cc1cc(OCC#CC[N+](C)(C)C)no1.
What is the InChIKey of trimethyl-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]but-2-ynyl]azanium?
The InChIKey is SHEUDFANHWXKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N2O2/c1-10-9-11(12-15-10)14-8-6-5-7-13(2,3)4/h9H,7-8H2,1-4H3/q+1.
What are the key properties of trimethyl-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]but-2-ynyl]azanium?
trimethyl-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]but-2-ynyl]azanium has a molecular weight of 209.27 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]but-2-ynyl]azanium is sourced from PubChem (CID 24809738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).