7-ethyl-3,11-dioxa-8-aza-6-azoniaspiro[5.7]tridec-7-ene

C11H21N2O2+ — CID 54335097

IUPAC7-ethyl-3,11-dioxa-8-aza-6-azoniaspiro[5.7]tridec-7-ene
SMILESCC/C1=N/CCOCC[N+]12CCOCC2
InChIInChI=1S/C11H21N2O2/c1-2-11-12-3-7-14-8-4-13(11)5-9-15-10-6-13/h2-10H2,1H3/q+1/b12-11-
InChIKeyKBKNRUDLLZVFCH-QXMHVHEDSA-N
MW213.30 g/mol
LogP0.67
Rot. Bonds1

About 7-ethyl-3,11-dioxa-8-aza-6-azoniaspiro[5.7]tridec-7-ene

7-ethyl-3,11-dioxa-8-aza-6-azoniaspiro[5.7]tridec-7-ene (PubChem CID 54335097) has the molecular formula C11H21N2O2+ and a molecular weight of 213.30 g/mol. Its IUPAC name is 7-ethyl-3,11-dioxa-8-aza-6-azoniaspiro[5.7]tridec-7-ene.

Molecular Properties

Compound Name7-ethyl-3,11-dioxa-8-aza-6-azoniaspiro[5.7]tridec-7-ene
PubChem CID54335097
Molecular FormulaC11H21N2O2+
Molecular Weight213.30 g/mol
Exact Mass213.16
IUPAC Name7-ethyl-3,11-dioxa-8-aza-6-azoniaspiro[5.7]tridec-7-ene
SMILESCC/C1=N/CCOCC[N+]12CCOCC2
InChIInChI=1S/C11H21N2O2/c1-2-11-12-3-7-14-8-4-13(11)5-9-15-10-6-13/h2-10H2,1H3/q+1/b12-11-
InChIKeyKBKNRUDLLZVFCH-QXMHVHEDSA-N
XLogP0.67
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 50.67
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 7-ethyl-3,11-dioxa-8-aza-6-azoniaspiro[5.7]tridec-7-ene?
The IUPAC name of 7-ethyl-3,11-dioxa-8-aza-6-azoniaspiro[5.7]tridec-7-ene (CID 54335097) is 7-ethyl-3,11-dioxa-8-aza-6-azoniaspiro[5.7]tridec-7-ene.
What is the SMILES notation for 7-ethyl-3,11-dioxa-8-aza-6-azoniaspiro[5.7]tridec-7-ene?
The canonical SMILES for 7-ethyl-3,11-dioxa-8-aza-6-azoniaspiro[5.7]tridec-7-ene is CC/C1=N/CCOCC[N+]12CCOCC2.
What is the InChIKey of 7-ethyl-3,11-dioxa-8-aza-6-azoniaspiro[5.7]tridec-7-ene?
The InChIKey is KBKNRUDLLZVFCH-QXMHVHEDSA-N. The full InChI is InChI=1S/C11H21N2O2/c1-2-11-12-3-7-14-8-4-13(11)5-9-15-10-6-13/h2-10H2,1H3/q+1/b12-11-.
What are the key properties of 7-ethyl-3,11-dioxa-8-aza-6-azoniaspiro[5.7]tridec-7-ene?
7-ethyl-3,11-dioxa-8-aza-6-azoniaspiro[5.7]tridec-7-ene has a molecular weight of 213.30 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3,11-dioxa-8-aza-6-azoniaspiro[5.7]tridec-7-ene is sourced from PubChem (CID 54335097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).