1,6,7,9a-tetrahydroquinolizin-5-ium

C9H12N+ — CID 57011898

IUPAC1,6,7,9a-tetrahydroquinolizin-5-ium
SMILESC1=CCC2C=CCC[N+]2=C1
InChIInChI=1S/C9H12N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-3,6-7,9H,4-5,8H2/q+1
InChIKeyYVDMMJRXERJOBJ-UHFFFAOYSA-N
MW134.20 g/mol
LogP1.36
Rot. Bonds

About 1,6,7,9a-tetrahydroquinolizin-5-ium

1,6,7,9a-tetrahydroquinolizin-5-ium (PubChem CID 57011898) has the molecular formula C9H12N+ and a molecular weight of 134.20 g/mol. Its IUPAC name is 1,6,7,9a-tetrahydroquinolizin-5-ium.

Molecular Properties

Compound Name1,6,7,9a-tetrahydroquinolizin-5-ium
PubChem CID57011898
Molecular FormulaC9H12N+
Molecular Weight134.20 g/mol
Exact Mass134.10
IUPAC Name1,6,7,9a-tetrahydroquinolizin-5-ium
SMILESC1=CCC2C=CCC[N+]2=C1
InChIInChI=1S/C9H12N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-3,6-7,9H,4-5,8H2/q+1
InChIKeyYVDMMJRXERJOBJ-UHFFFAOYSA-N
XLogP1.36
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,6,7,9a-tetrahydroquinolizin-5-ium?
The IUPAC name of 1,6,7,9a-tetrahydroquinolizin-5-ium (CID 57011898) is 1,6,7,9a-tetrahydroquinolizin-5-ium.
What is the SMILES notation for 1,6,7,9a-tetrahydroquinolizin-5-ium?
The canonical SMILES for 1,6,7,9a-tetrahydroquinolizin-5-ium is C1=CCC2C=CCC[N+]2=C1.
What is the InChIKey of 1,6,7,9a-tetrahydroquinolizin-5-ium?
The InChIKey is YVDMMJRXERJOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-3,6-7,9H,4-5,8H2/q+1.
What are the key properties of 1,6,7,9a-tetrahydroquinolizin-5-ium?
1,6,7,9a-tetrahydroquinolizin-5-ium has a molecular weight of 134.20 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,7,9a-tetrahydroquinolizin-5-ium is sourced from PubChem (CID 57011898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).