3-methoxyspiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]

C12H22NO+ — CID 89333123

IUPAC3-methoxyspiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]
SMILESCOC1CC2CCC(C1)[N+]21CCCC1
InChIInChI=1S/C12H22NO/c1-14-12-8-10-4-5-11(9-12)13(10)6-2-3-7-13/h10-12H,2-9H2,1H3/q+1
InChIKeyIOIYPFZDNOMUNF-UHFFFAOYSA-N
MW196.31 g/mol
LogP1.94
Rot. Bonds1

About 3-methoxyspiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]

3-methoxyspiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium] (PubChem CID 89333123) has the molecular formula C12H22NO+ and a molecular weight of 196.31 g/mol. Its IUPAC name is 3-methoxyspiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium].

Molecular Properties

Compound Name3-methoxyspiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]
PubChem CID89333123
Molecular FormulaC12H22NO+
Molecular Weight196.31 g/mol
Exact Mass196.17
IUPAC Name3-methoxyspiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]
SMILESCOC1CC2CCC(C1)[N+]21CCCC1
InChIInChI=1S/C12H22NO/c1-14-12-8-10-4-5-11(9-12)13(10)6-2-3-7-13/h10-12H,2-9H2,1H3/q+1
InChIKeyIOIYPFZDNOMUNF-UHFFFAOYSA-N
XLogP1.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 51.94
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 3-methoxyspiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]?
The IUPAC name of 3-methoxyspiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium] (CID 89333123) is 3-methoxyspiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium].
What is the SMILES notation for 3-methoxyspiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]?
The canonical SMILES for 3-methoxyspiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium] is COC1CC2CCC(C1)[N+]21CCCC1.
What is the InChIKey of 3-methoxyspiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]?
The InChIKey is IOIYPFZDNOMUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO/c1-14-12-8-10-4-5-11(9-12)13(10)6-2-3-7-13/h10-12H,2-9H2,1H3/q+1.
What are the key properties of 3-methoxyspiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]?
3-methoxyspiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium] has a molecular weight of 196.31 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxyspiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium] is sourced from PubChem (CID 89333123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).