3,4-dihydro-1H-quinolizin-5-ium-1-ylium

C9H9N+2 — CID 90948567

IUPAC3,4-dihydro-1H-quinolizin-5-ium-1-ylium
SMILES[C+]1=CCC[n+]2ccccc21
InChIInChI=1S/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-3,5,7H,4,8H2/q+2
InChIKeySFPASVJKXRTSAB-UHFFFAOYSA-N
MW131.18 g/mol
LogP1.09
Rot. Bonds

About 3,4-dihydro-1H-quinolizin-5-ium-1-ylium

3,4-dihydro-1H-quinolizin-5-ium-1-ylium (PubChem CID 90948567) has the molecular formula C9H9N+2 and a molecular weight of 131.18 g/mol. Its IUPAC name is 3,4-dihydro-1H-quinolizin-5-ium-1-ylium.

Molecular Properties

Compound Name3,4-dihydro-1H-quinolizin-5-ium-1-ylium
PubChem CID90948567
Molecular FormulaC9H9N+2
Molecular Weight131.18 g/mol
Exact Mass131.07
IUPAC Name3,4-dihydro-1H-quinolizin-5-ium-1-ylium
SMILES[C+]1=CCC[n+]2ccccc21
InChIInChI=1S/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-3,5,7H,4,8H2/q+2
InChIKeySFPASVJKXRTSAB-UHFFFAOYSA-N
XLogP1.09
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-quinolizin-5-ium-1-ylium?
The IUPAC name of 3,4-dihydro-1H-quinolizin-5-ium-1-ylium (CID 90948567) is 3,4-dihydro-1H-quinolizin-5-ium-1-ylium.
What is the SMILES notation for 3,4-dihydro-1H-quinolizin-5-ium-1-ylium?
The canonical SMILES for 3,4-dihydro-1H-quinolizin-5-ium-1-ylium is [C+]1=CCC[n+]2ccccc21.
What is the InChIKey of 3,4-dihydro-1H-quinolizin-5-ium-1-ylium?
The InChIKey is SFPASVJKXRTSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-3,5,7H,4,8H2/q+2.
What are the key properties of 3,4-dihydro-1H-quinolizin-5-ium-1-ylium?
3,4-dihydro-1H-quinolizin-5-ium-1-ylium has a molecular weight of 131.18 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-quinolizin-5-ium-1-ylium is sourced from PubChem (CID 90948567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).