3-[(4R,4aS,8aS)-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]propyl-dimethylazanium

C14H30N2O+2 — CID 11898964

IUPAC3-[(4R,4aS,8aS)-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCC[NH+]1CC[C@@H](O)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C14H28N2O/c1-15(2)9-5-10-16-11-8-14(17)12-6-3-4-7-13(12)16/h12-14,17H,3-11H2,1-2H3/p+2/t12-,13-,14+/m0/s1
InChIKeyJHEIOFIBTVJIHC-MELADBBJSA-P
MW242.41 g/mol
LogP-1.27
Rot. Bonds4

About 3-[(4R,4aS,8aS)-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]propyl-dimethylazanium

3-[(4R,4aS,8aS)-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]propyl-dimethylazanium (PubChem CID 11898964) has the molecular formula C14H30N2O+2 and a molecular weight of 242.41 g/mol. Its IUPAC name is 3-[(4R,4aS,8aS)-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(4R,4aS,8aS)-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]propyl-dimethylazanium
PubChem CID11898964
Molecular FormulaC14H30N2O+2
Molecular Weight242.41 g/mol
Exact Mass242.23
IUPAC Name3-[(4R,4aS,8aS)-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCC[NH+]1CC[C@@H](O)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C14H28N2O/c1-15(2)9-5-10-16-11-8-14(17)12-6-3-4-7-13(12)16/h12-14,17H,3-11H2,1-2H3/p+2/t12-,13-,14+/m0/s1
InChIKeyJHEIOFIBTVJIHC-MELADBBJSA-P
XLogP-1.27
TPSA29.11 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze 3-[(4R,4aS,8aS)-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]propyl-dimethylazanium with MolForge

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

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Related Compounds

9-(5-iodopentyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazol-9-ium
CID 171320902
[(1R,2R)-2-hydroxycyclohexyl]methyl-dimethylazanium
CID 7360395
(1R,4aR,5S,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,5-diol
CID 11907324
dimethyl-[3-[(1-methylpiperidin-1-ium-4-yl)azaniumyl]propyl]azanium
CID 7015897
2-cyclooctylcyclohexan-1-ol
CID 22359607
(1R)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol
CID 54106302
(1R)-2-cyclohexylcyclohexan-1-ol
CID 130125210
cyclohexane-1,2-diol;ethane;propane
CID 143149782
2-(3-hydroxycyclohexyl)cyclohexan-1-ol
CID 139824914
trans-(1S,2S)-cyclohexane-1,2-diol;trans-(1R,2R)-cyclohexane-1,2-diol
CID 121492980
(1S,4S,4aS,8aS)-4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ol
CID 101163939
2-(1-ethylpiperidin-2-yl)cyclohexan-1-ol
CID 114339807

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,4aS,8aS)-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(4R,4aS,8aS)-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]propyl-dimethylazanium (CID 11898964) is 3-[(4R,4aS,8aS)-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(4R,4aS,8aS)-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(4R,4aS,8aS)-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]propyl-dimethylazanium is C[NH+](C)CCC[NH+]1CC[C@@H](O)[C@H]2CCCC[C@@H]21.
What is the InChIKey of 3-[(4R,4aS,8aS)-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]propyl-dimethylazanium?
The InChIKey is JHEIOFIBTVJIHC-MELADBBJSA-P. The full InChI is InChI=1S/C14H28N2O/c1-15(2)9-5-10-16-11-8-14(17)12-6-3-4-7-13(12)16/h12-14,17H,3-11H2,1-2H3/p+2/t12-,13-,14+/m0/s1.
What are the key properties of 3-[(4R,4aS,8aS)-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]propyl-dimethylazanium?
3-[(4R,4aS,8aS)-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]propyl-dimethylazanium has a molecular weight of 242.41 g/mol, XLogP of -1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,4aS,8aS)-4-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 11898964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).