2-[5-(2-chlorophenyl)-5-ethyloxolan-2-yl]oxyethyl-trimethylazanium

C17H27ClNO2+ — CID 70392091

IUPAC2-[5-(2-chlorophenyl)-5-ethyloxolan-2-yl]oxyethyl-trimethylazanium
SMILESCCC1(c2ccccc2Cl)CCC(OCC[N+](C)(C)C)O1
InChIInChI=1S/C17H27ClNO2/c1-5-17(14-8-6-7-9-15(14)18)11-10-16(21-17)20-13-12-19(2,3)4/h6-9,16H,5,10-13H2,1-4H3/q+1
InChIKeyNGDVBHCOXATLKU-UHFFFAOYSA-N
MW312.86 g/mol
LogP3.80
Rot. Bonds6

About 2-[5-(2-chlorophenyl)-5-ethyloxolan-2-yl]oxyethyl-trimethylazanium

2-[5-(2-chlorophenyl)-5-ethyloxolan-2-yl]oxyethyl-trimethylazanium (PubChem CID 70392091) has the molecular formula C17H27ClNO2+ and a molecular weight of 312.86 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)-5-ethyloxolan-2-yl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)-5-ethyloxolan-2-yl]oxyethyl-trimethylazanium
PubChem CID70392091
Molecular FormulaC17H27ClNO2+
Molecular Weight312.86 g/mol
Exact Mass312.17
IUPAC Name2-[5-(2-chlorophenyl)-5-ethyloxolan-2-yl]oxyethyl-trimethylazanium
SMILESCCC1(c2ccccc2Cl)CCC(OCC[N+](C)(C)C)O1
InChIInChI=1S/C17H27ClNO2/c1-5-17(14-8-6-7-9-15(14)18)11-10-16(21-17)20-13-12-19(2,3)4/h6-9,16H,5,10-13H2,1-4H3/q+1
InChIKeyNGDVBHCOXATLKU-UHFFFAOYSA-N
XLogP3.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.86
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)-5-ethyloxolan-2-yl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[5-(2-chlorophenyl)-5-ethyloxolan-2-yl]oxyethyl-trimethylazanium (CID 70392091) is 2-[5-(2-chlorophenyl)-5-ethyloxolan-2-yl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[5-(2-chlorophenyl)-5-ethyloxolan-2-yl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[5-(2-chlorophenyl)-5-ethyloxolan-2-yl]oxyethyl-trimethylazanium is CCC1(c2ccccc2Cl)CCC(OCC[N+](C)(C)C)O1.
What is the InChIKey of 2-[5-(2-chlorophenyl)-5-ethyloxolan-2-yl]oxyethyl-trimethylazanium?
The InChIKey is NGDVBHCOXATLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClNO2/c1-5-17(14-8-6-7-9-15(14)18)11-10-16(21-17)20-13-12-19(2,3)4/h6-9,16H,5,10-13H2,1-4H3/q+1.
What are the key properties of 2-[5-(2-chlorophenyl)-5-ethyloxolan-2-yl]oxyethyl-trimethylazanium?
2-[5-(2-chlorophenyl)-5-ethyloxolan-2-yl]oxyethyl-trimethylazanium has a molecular weight of 312.86 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)-5-ethyloxolan-2-yl]oxyethyl-trimethylazanium is sourced from PubChem (CID 70392091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).