5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium

C9H17NO — CID 101412417

IUPAC5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium
SMILES[O-][N+]12CCCCC1CCCC2
InChIInChI=1S/C9H17NO/c11-10-7-3-1-5-9(10)6-2-4-8-10/h9H,1-8H2
InChIKeyJREZPLKVLLIJOV-UHFFFAOYSA-N
MW155.24 g/mol
LogP2.04
Rot. Bonds

About 5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium

5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium (PubChem CID 101412417) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium.

Molecular Properties

Compound Name5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium
PubChem CID101412417
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium
SMILES[O-][N+]12CCCCC1CCCC2
InChIInChI=1S/C9H17NO/c11-10-7-3-1-5-9(10)6-2-4-8-10/h9H,1-8H2
InChIKeyJREZPLKVLLIJOV-UHFFFAOYSA-N
XLogP2.04
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.04
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 5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium?
The IUPAC name of 5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium (CID 101412417) is 5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium.
What is the SMILES notation for 5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium?
The canonical SMILES for 5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium is [O-][N+]12CCCCC1CCCC2.
What is the InChIKey of 5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium?
The InChIKey is JREZPLKVLLIJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c11-10-7-3-1-5-9(10)6-2-4-8-10/h9H,1-8H2.
What are the key properties of 5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium?
5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium has a molecular weight of 155.24 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium is sourced from PubChem (CID 101412417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).