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164266177 molecular structure
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(1R,9aR)-5-[(3,4-dichlorophenyl)methyl]-1-(hydroxymethyl)-decahydroquinolizin-5-ium chloride

ChemBase ID: 210267
Molecular Formular: C17H24Cl3NO
Molecular Mass: 364.73756
Monoisotopic Mass: 363.09234743
SMILES and InChIs

SMILES:
[N+]12([C@@H]([C@H](CO)CCC1)CCCC2)Cc1cc(c(cc1)Cl)Cl.[Cl-]
Canonical SMILES:
OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)Cc1ccc(c(c1)Cl)Cl.[Cl-]
InChI:
InChI=1S/C17H24Cl2NO.ClH/c18-15-7-6-13(10-16(15)19)11-20-8-2-1-5-17(20)14(12-21)4-3-9-20;/h6-7,10,14,17,21H,1-5,8-9,11-12H2;1H/q+1;/p-1/t14-,17+,20?;/m0./s1
InChIKey:
FJAXMHOBYNUCHR-YLIJTCMOSA-M

Cite this record

CBID:210267 http://www.chembase.cn/molecule-210267.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,9aR)-5-[(3,4-dichlorophenyl)methyl]-1-(hydroxymethyl)-decahydroquinolizin-5-ium chloride
IUPAC Traditional name
(1R,9aR)-5-[(3,4-dichlorophenyl)methyl]-1-(hydroxymethyl)-octahydro-1H-quinolizin-5-ium chloride
PubChem SID
164266177
PubChem CID
44664947

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44664947 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.275731  H Acceptors
H Donor LogD (pH = 5.5) -0.3092544 
LogD (pH = 7.4) -0.3092543  Log P -0.3092544 
Molar Refractivity 100.3796 cm3 Polarizability 34.967106 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Salt Data
Cl- 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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INTERNET

INTERNET

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