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164266179 molecular structure
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(1R,9aR)-5-(2-ethoxy-2-oxoethyl)-1-(hydroxymethyl)-decahydroquinolizin-5-ium bromide

ChemBase ID: 210269
Molecular Formular: C14H26BrNO3
Molecular Mass: 336.26514
Monoisotopic Mass: 335.1096057
SMILES and InChIs

SMILES:
[N+]12([C@@H]([C@H](CO)CCC1)CCCC2)CC(=O)OCC.[Br-]
Canonical SMILES:
CCOC(=O)C[N+]12CCCC[C@@H]2[C@@H](CCC1)CO.[Br-]
InChI:
InChI=1S/C14H26NO3.BrH/c1-2-18-14(17)10-15-8-4-3-7-13(15)12(11-16)6-5-9-15;/h12-13,16H,2-11H2,1H3;1H/q+1;/p-1/t12-,13+,15?;/m0./s1
InChIKey:
YJCZRWFLZZHIOW-CLAZPLJNSA-M

Cite this record

CBID:210269 http://www.chembase.cn/molecule-210269.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,9aR)-5-(2-ethoxy-2-oxoethyl)-1-(hydroxymethyl)-decahydroquinolizin-5-ium bromide
IUPAC Traditional name
(1R,9aR)-5-(2-ethoxy-2-oxoethyl)-1-(hydroxymethyl)-octahydro-1H-quinolizin-5-ium bromide
PubChem SID
164266179
PubChem CID
44666169

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44666169 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.27587  H Acceptors
H Donor LogD (pH = 5.5) -3.2611315 
LogD (pH = 7.4) -3.2611315  Log P -3.2611315 
Molar Refractivity 81.7597 cm3 Polarizability 27.917076 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Salt Data
Br- expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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