1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium

C11H22N+ — CID 20676418

IUPAC1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium
SMILESC[N+]1(C)CCCC2CCCCC21
InChIInChI=1S/C11H22N/c1-12(2)9-5-7-10-6-3-4-8-11(10)12/h10-11H,3-9H2,1-2H3/q+1
InChIKeyLVTXTVWKBOOKOQ-UHFFFAOYSA-N
MW168.30 g/mol
LogP2.42
Rot. Bonds

About 1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium

1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium (PubChem CID 20676418) has the molecular formula C11H22N+ and a molecular weight of 168.30 g/mol. Its IUPAC name is 1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium.

Molecular Properties

Compound Name1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium
PubChem CID20676418
Molecular FormulaC11H22N+
Molecular Weight168.30 g/mol
Exact Mass168.17
IUPAC Name1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium
SMILESC[N+]1(C)CCCC2CCCCC21
InChIInChI=1S/C11H22N/c1-12(2)9-5-7-10-6-3-4-8-11(10)12/h10-11H,3-9H2,1-2H3/q+1
InChIKeyLVTXTVWKBOOKOQ-UHFFFAOYSA-N
XLogP2.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.30
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,7R,8aR)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-7-ol iodide
CID 11109699
(4aS,5R,8aS)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-5-ol
CID 11023335
1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium;2,2-dimethyl-1,3-dihydroisoindol-2-ium;methane;bis(2-methylpropane);1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium;1,4,7-trimethyl-1-propan-2-yl-1,4,7-triazonan-1-ium
CID 160680030
2-ethynyl-1,1-dimethylpyrrolidin-1-ium
CID 162770854
dichloro-(1-propyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-ium-1-yl)silane
CID 173270943
5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile
CID 3454607
3-[(6S,7aS)-1,1-dimethyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ium-6-yl]-2,2-diphenylpropanenitrile
CID 71028670
(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methanol iodide
CID 45042165
(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile iodide
CID 52994093
(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;ethane
CID 144656148
(2S)-1,1-dimethylpiperidin-1-ium-2-carboxylic acid
CID 5281111
2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethanol
CID 3031594

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium?
The IUPAC name of 1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium (CID 20676418) is 1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium.
What is the SMILES notation for 1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium?
The canonical SMILES for 1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium is C[N+]1(C)CCCC2CCCCC21.
What is the InChIKey of 1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium?
The InChIKey is LVTXTVWKBOOKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N/c1-12(2)9-5-7-10-6-3-4-8-11(10)12/h10-11H,3-9H2,1-2H3/q+1.
What are the key properties of 1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium?
1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium has a molecular weight of 168.30 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium is sourced from PubChem (CID 20676418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).