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

C11H19N2+ — CID 3454607

IUPAC5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile
SMILESC[N+]12CCCCC1C(C#N)CCC2
InChIInChI=1S/C11H19N2/c1-13-7-3-2-6-11(13)10(9-12)5-4-8-13/h10-11H,2-8H2,1H3/q+1
InChIKeyLPETYMAKMFRORA-UHFFFAOYSA-N
MW179.29 g/mol
LogP1.92
Rot. Bonds

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

5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile (PubChem CID 3454607) has the molecular formula C11H19N2+ and a molecular weight of 179.29 g/mol. Its IUPAC name is 5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile.

Molecular Properties

Compound Name5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile
PubChem CID3454607
Molecular FormulaC11H19N2+
Molecular Weight179.29 g/mol
Exact Mass179.15
IUPAC Name5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile
SMILESC[N+]12CCCCC1C(C#N)CCC2
InChIInChI=1S/C11H19N2/c1-13-7-3-2-6-11(13)10(9-12)5-4-8-13/h10-11H,2-8H2,1H3/q+1
InChIKeyLPETYMAKMFRORA-UHFFFAOYSA-N
XLogP1.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 51.92
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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Related Compounds

(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile iodide
CID 52994093
trans-(1R,2R)-cyclohexane-1,2-dicarbonitrile
CID 12656927
(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methanol iodide
CID 45042165
2-[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]ethanol
CID 6955094
cyclopentane-1,2-dicarbonitrile
CID 19807606
1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile
CID 123954443
3-[(1R,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]propan-1-ol
CID 124766656
1-[(1R,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]pyrrolidine-2,5-dione
CID 129425910
1-[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]pyrrolidine-2,5-dione
CID 129425909
1-cyclopentyl-1-methylpyrrolidin-1-ium iodide
CID 118976632
1-cyclodecyl-1-methylpyrrolidin-1-ium
CID 20725318
2-hydroxycyclohexane-1-carbonitrile
CID 543100

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile?
The IUPAC name of 5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile (CID 3454607) is 5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile.
What is the SMILES notation for 5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile?
The canonical SMILES for 5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile is C[N+]12CCCCC1C(C#N)CCC2.
What is the InChIKey of 5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile?
The InChIKey is LPETYMAKMFRORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2/c1-13-7-3-2-6-11(13)10(9-12)5-4-8-13/h10-11H,2-8H2,1H3/q+1.
What are the key properties of 5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile?
5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile has a molecular weight of 179.29 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile is sourced from PubChem (CID 3454607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).