8-methanidyl-1,4-dioxa-8-azoniaspiro[4.5]decane

C8H15NO2 — CID 20723397

IUPAC8-methanidyl-1,4-dioxa-8-azoniaspiro[4.5]decane
SMILES[CH2-][NH+]1CCC2(CC1)OCCO2
InChIInChI=1S/C8H15NO2/c1-9-4-2-8(3-5-9)10-6-7-11-8/h9H,1-7H2
InChIKeyCQWWHPQOWLUULT-UHFFFAOYSA-N
MW157.21 g/mol
LogP-0.80
Rot. Bonds

About 8-methanidyl-1,4-dioxa-8-azoniaspiro[4.5]decane

8-methanidyl-1,4-dioxa-8-azoniaspiro[4.5]decane (PubChem CID 20723397) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 8-methanidyl-1,4-dioxa-8-azoniaspiro[4.5]decane.

Molecular Properties

Compound Name8-methanidyl-1,4-dioxa-8-azoniaspiro[4.5]decane
PubChem CID20723397
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name8-methanidyl-1,4-dioxa-8-azoniaspiro[4.5]decane
SMILES[CH2-][NH+]1CCC2(CC1)OCCO2
InChIInChI=1S/C8H15NO2/c1-9-4-2-8(3-5-9)10-6-7-11-8/h9H,1-7H2
InChIKeyCQWWHPQOWLUULT-UHFFFAOYSA-N
XLogP-0.80
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methanidyl-1,4-dioxa-8-azoniaspiro[4.5]decane?
The IUPAC name of 8-methanidyl-1,4-dioxa-8-azoniaspiro[4.5]decane (CID 20723397) is 8-methanidyl-1,4-dioxa-8-azoniaspiro[4.5]decane.
What is the SMILES notation for 8-methanidyl-1,4-dioxa-8-azoniaspiro[4.5]decane?
The canonical SMILES for 8-methanidyl-1,4-dioxa-8-azoniaspiro[4.5]decane is [CH2-][NH+]1CCC2(CC1)OCCO2.
What is the InChIKey of 8-methanidyl-1,4-dioxa-8-azoniaspiro[4.5]decane?
The InChIKey is CQWWHPQOWLUULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-9-4-2-8(3-5-9)10-6-7-11-8/h9H,1-7H2.
What are the key properties of 8-methanidyl-1,4-dioxa-8-azoniaspiro[4.5]decane?
8-methanidyl-1,4-dioxa-8-azoniaspiro[4.5]decane has a molecular weight of 157.21 g/mol, XLogP of -0.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methanidyl-1,4-dioxa-8-azoniaspiro[4.5]decane is sourced from PubChem (CID 20723397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).