(8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium

C11H20N+ — CID 10241161

IUPAC(8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium
SMILESCC1=[N+]2CCCC[C@H]2C[C@H](C)C1
InChIInChI=1S/C11H20N/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h9,11H,3-8H2,1-2H3/q+1/t9-,11+/m1/s1
InChIKeyKLLZPXJSGZTYCM-KOLCDFICSA-N
MW166.29 g/mol
LogP2.44
Rot. Bonds

About (8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium

(8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium (PubChem CID 10241161) has the molecular formula C11H20N+ and a molecular weight of 166.29 g/mol. Its IUPAC name is (8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium.

Molecular Properties

Compound Name(8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium
PubChem CID10241161
Molecular FormulaC11H20N+
Molecular Weight166.29 g/mol
Exact Mass166.16
IUPAC Name(8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium
SMILESCC1=[N+]2CCCC[C@H]2C[C@H](C)C1
InChIInChI=1S/C11H20N/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h9,11H,3-8H2,1-2H3/q+1/t9-,11+/m1/s1
InChIKeyKLLZPXJSGZTYCM-KOLCDFICSA-N
XLogP2.44
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium?
The IUPAC name of (8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium (CID 10241161) is (8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium.
What is the SMILES notation for (8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium?
The canonical SMILES for (8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium is CC1=[N+]2CCCC[C@H]2C[C@H](C)C1.
What is the InChIKey of (8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium?
The InChIKey is KLLZPXJSGZTYCM-KOLCDFICSA-N. The full InChI is InChI=1S/C11H20N/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h9,11H,3-8H2,1-2H3/q+1/t9-,11+/m1/s1.
What are the key properties of (8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium?
(8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium has a molecular weight of 166.29 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9aS)-6,8-dimethyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium is sourced from PubChem (CID 10241161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).