2,3-diethyl-8-oxa-5-azoniaspiro[4.5]decane

C12H24NO+ — CID 20676426

IUPAC2,3-diethyl-8-oxa-5-azoniaspiro[4.5]decane
SMILESCCC1C[N+]2(CCOCC2)CC1CC
InChIInChI=1S/C12H24NO/c1-3-11-9-13(10-12(11)4-2)5-7-14-8-6-13/h11-12H,3-10H2,1-2H3/q+1
InChIKeyBLRCJFJVUGSOTJ-UHFFFAOYSA-N
MW198.33 g/mol
LogP1.90
Rot. Bonds2

About 2,3-diethyl-8-oxa-5-azoniaspiro[4.5]decane

2,3-diethyl-8-oxa-5-azoniaspiro[4.5]decane (PubChem CID 20676426) has the molecular formula C12H24NO+ and a molecular weight of 198.33 g/mol. Its IUPAC name is 2,3-diethyl-8-oxa-5-azoniaspiro[4.5]decane.

Molecular Properties

Compound Name2,3-diethyl-8-oxa-5-azoniaspiro[4.5]decane
PubChem CID20676426
Molecular FormulaC12H24NO+
Molecular Weight198.33 g/mol
Exact Mass198.19
IUPAC Name2,3-diethyl-8-oxa-5-azoniaspiro[4.5]decane
SMILESCCC1C[N+]2(CCOCC2)CC1CC
InChIInChI=1S/C12H24NO/c1-3-11-9-13(10-12(11)4-2)5-7-14-8-6-13/h11-12H,3-10H2,1-2H3/q+1
InChIKeyBLRCJFJVUGSOTJ-UHFFFAOYSA-N
XLogP1.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,3-diethyl-8-oxa-5-azoniaspiro[4.5]decane?
The IUPAC name of 2,3-diethyl-8-oxa-5-azoniaspiro[4.5]decane (CID 20676426) is 2,3-diethyl-8-oxa-5-azoniaspiro[4.5]decane.
What is the SMILES notation for 2,3-diethyl-8-oxa-5-azoniaspiro[4.5]decane?
The canonical SMILES for 2,3-diethyl-8-oxa-5-azoniaspiro[4.5]decane is CCC1C[N+]2(CCOCC2)CC1CC.
What is the InChIKey of 2,3-diethyl-8-oxa-5-azoniaspiro[4.5]decane?
The InChIKey is BLRCJFJVUGSOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NO/c1-3-11-9-13(10-12(11)4-2)5-7-14-8-6-13/h11-12H,3-10H2,1-2H3/q+1.
What are the key properties of 2,3-diethyl-8-oxa-5-azoniaspiro[4.5]decane?
2,3-diethyl-8-oxa-5-azoniaspiro[4.5]decane has a molecular weight of 198.33 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-8-oxa-5-azoniaspiro[4.5]decane is sourced from PubChem (CID 20676426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).