(4aS,5R,8aS)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-5-ol

C11H22NO+ — CID 11023335

IUPAC(4aS,5R,8aS)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-5-ol
SMILESC[N+]1(C)CCC[C@@H]2[C@H](O)CCC[C@@H]21
InChIInChI=1S/C11H22NO/c1-12(2)8-4-5-9-10(12)6-3-7-11(9)13/h9-11,13H,3-8H2,1-2H3/q+1/t9-,10-,11+/m0/s1
InChIKeyAYAOFMNYEQAWFM-GARJFASQSA-N
MW184.30 g/mol
LogP1.39
Rot. Bonds

About (4aS,5R,8aS)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-5-ol

(4aS,5R,8aS)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-5-ol (PubChem CID 11023335) has the molecular formula C11H22NO+ and a molecular weight of 184.30 g/mol. Its IUPAC name is (4aS,5R,8aS)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-5-ol.

Molecular Properties

Compound Name(4aS,5R,8aS)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-5-ol
PubChem CID11023335
Molecular FormulaC11H22NO+
Molecular Weight184.30 g/mol
Exact Mass184.17
IUPAC Name(4aS,5R,8aS)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-5-ol
SMILESC[N+]1(C)CCC[C@@H]2[C@H](O)CCC[C@@H]21
InChIInChI=1S/C11H22NO/c1-12(2)8-4-5-9-10(12)6-3-7-11(9)13/h9-11,13H,3-8H2,1-2H3/q+1/t9-,10-,11+/m0/s1
InChIKeyAYAOFMNYEQAWFM-GARJFASQSA-N
XLogP1.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aS,5R,8aS)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-5-ol with MolForge

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Related Compounds

(1R,4aR,5S,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,5-diol
CID 11907324
1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium
CID 20676418
(4aS,7R,8aR)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-7-ol iodide
CID 11109699
1,2-dimethyl-1-oxido-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-4-ol
CID 71385772
(1R)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol
CID 54106302
3-(2-hydroxycyclopentyl)cyclobutane-1,2-diol
CID 67220416
2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethanol
CID 3031594
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,3,5-triol
CID 58860261
2-cyclooctylcyclohexan-1-ol
CID 22359607
(1R)-2-cyclohexylcyclohexan-1-ol
CID 130125210
(1R,2R,5S,9S)-2-(1-methylpiperidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol
CID 6546708
(9R)-2-(1-methylpiperidin-1-ium-1-yl)bicyclo[3.3.1]nonan-9-ol
CID 23826070

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,8aS)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-5-ol?
The IUPAC name of (4aS,5R,8aS)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-5-ol (CID 11023335) is (4aS,5R,8aS)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-5-ol.
What is the SMILES notation for (4aS,5R,8aS)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-5-ol?
The canonical SMILES for (4aS,5R,8aS)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-5-ol is C[N+]1(C)CCC[C@@H]2[C@H](O)CCC[C@@H]21.
What is the InChIKey of (4aS,5R,8aS)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-5-ol?
The InChIKey is AYAOFMNYEQAWFM-GARJFASQSA-N. The full InChI is InChI=1S/C11H22NO/c1-12(2)8-4-5-9-10(12)6-3-7-11(9)13/h9-11,13H,3-8H2,1-2H3/q+1/t9-,10-,11+/m0/s1.
What are the key properties of (4aS,5R,8aS)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-5-ol?
(4aS,5R,8aS)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-5-ol has a molecular weight of 184.30 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,8aS)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-5-ol is sourced from PubChem (CID 11023335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).