6-ethyl-7-aza-5-azoniaspiro[4.6]undec-6-ene acetate

C13H24N2O2 — CID 70467043

IUPAC6-ethyl-7-aza-5-azoniaspiro[4.6]undec-6-ene acetate
SMILESCC(=O)[O-].CCC1=NCCCC[N+]12CCCC2
InChIInChI=1S/C11H21N2.C2H4O2/c1-2-11-12-7-3-4-8-13(11)9-5-6-10-13;1-2(3)4/h2-10H2,1H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyFPCGCYBUIKMUQZ-UHFFFAOYSA-M
MW240.35 g/mol
LogP0.96
Rot. Bonds1

About 6-ethyl-7-aza-5-azoniaspiro[4.6]undec-6-ene acetate

6-ethyl-7-aza-5-azoniaspiro[4.6]undec-6-ene acetate (PubChem CID 70467043) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 6-ethyl-7-aza-5-azoniaspiro[4.6]undec-6-ene acetate.

Molecular Properties

Compound Name6-ethyl-7-aza-5-azoniaspiro[4.6]undec-6-ene acetate
PubChem CID70467043
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name6-ethyl-7-aza-5-azoniaspiro[4.6]undec-6-ene acetate
SMILESCC(=O)[O-].CCC1=NCCCC[N+]12CCCC2
InChIInChI=1S/C11H21N2.C2H4O2/c1-2-11-12-7-3-4-8-13(11)9-5-6-10-13;1-2(3)4/h2-10H2,1H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyFPCGCYBUIKMUQZ-UHFFFAOYSA-M
XLogP0.96
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-ethyl-7-aza-5-azoniaspiro[4.6]undec-6-ene acetate?
The IUPAC name of 6-ethyl-7-aza-5-azoniaspiro[4.6]undec-6-ene acetate (CID 70467043) is 6-ethyl-7-aza-5-azoniaspiro[4.6]undec-6-ene acetate.
What is the SMILES notation for 6-ethyl-7-aza-5-azoniaspiro[4.6]undec-6-ene acetate?
The canonical SMILES for 6-ethyl-7-aza-5-azoniaspiro[4.6]undec-6-ene acetate is CC(=O)[O-].CCC1=NCCCC[N+]12CCCC2.
What is the InChIKey of 6-ethyl-7-aza-5-azoniaspiro[4.6]undec-6-ene acetate?
The InChIKey is FPCGCYBUIKMUQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21N2.C2H4O2/c1-2-11-12-7-3-4-8-13(11)9-5-6-10-13;1-2(3)4/h2-10H2,1H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 6-ethyl-7-aza-5-azoniaspiro[4.6]undec-6-ene acetate?
6-ethyl-7-aza-5-azoniaspiro[4.6]undec-6-ene acetate has a molecular weight of 240.35 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-aza-5-azoniaspiro[4.6]undec-6-ene acetate is sourced from PubChem (CID 70467043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).