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553-08-2 molecular structure
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hexadecyl(2-{[(4-methoxyphenyl)methyl](pyrimidin-2-yl)amino}ethyl)dimethylazanium bromide

ChemBase ID: 129880
Molecular Formular: C32H55BrN4O
Molecular Mass: 591.7093
Monoisotopic Mass: 590.3559244
SMILES and InChIs

SMILES:
[Br-].O(c1ccc(cc1)CN(c1ncccn1)CC[N+](CCCCCCCCCCCCCCCC)(C)C)C
Canonical SMILES:
CCCCCCCCCCCCCCCC[N+](CCN(c1ncccn1)Cc1ccc(cc1)OC)(C)C.[Br-]
InChI:
InChI=1S/C32H55N4O.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30;/h19-25H,5-18,26-29H2,1-4H3;1H/q+1;/p-1
InChIKey:
WBWDWFZTSDZAIG-UHFFFAOYSA-M

Cite this record

CBID:129880 http://www.chembase.cn/molecule-129880.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexadecyl(2-{[(4-methoxyphenyl)methyl](pyrimidin-2-yl)amino}ethyl)dimethylazanium bromide
IUPAC Traditional name
hexadecyl(2-{[(4-methoxyphenyl)methyl](pyrimidin-2-yl)amino}ethyl)dimethylazanium bromide
Synonyms
Thonzonium bromide
Hexadecyl(2-[(p-methoxybenzyl)-2-pyrimidinylamino]ethyl)dimethylammonium bromide
Thonzonium bromide
CAS Number
553-08-2
EC Number
209-032-1
MDL Number
MFCD00133855
PubChem SID
24900475
162224166
PubChem CID
11102
CHEMBL
1200883
Chemspider ID
10631
Wikipedia Title
Thonzonium_bromide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.9166718  LogD (pH = 7.4) 4.9183764 
Log P 4.918398  Molar Refractivity 171.191 cm3
Polarizability 61.973747 Å3 Polar Surface Area 38.25 Å2
Rotatable Bonds 22  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-37/38-41 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H315-H318-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Target
Others expand Show data source
Salt Data
bromide expand Show data source
Description
cationic expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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