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284474-84-6 molecular structure
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tetrakis(2H7)propylazanium bromide

ChemBase ID: 139043
Molecular Formular: C12H28BrN
Molecular Mass: 266.26142
Monoisotopic Mass: 265.1405119
SMILES and InChIs

SMILES:
CCC[N+](CCC)(CCC)CCC.[Br-]
Canonical SMILES:
CCC[N+](CCC)(CCC)CCC.[Br-]
InChI:
InChI=1S/C12H28N.BrH/c1-5-9-13(10-6-2,11-7-3)12-8-4;/h5-12H2,1-4H3;1H/q+1;/p-1
InChIKey:
BGQMOFGZRJUORO-UHFFFAOYSA-M

Cite this record

CBID:139043 http://www.chembase.cn/molecule-139043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetrakis(2H7)propylazanium bromide
IUPAC Traditional name
tetrakis(2H7)propylazanium bromide
Synonyms
Tetrapropyl-d28 ammonium bromide
四丙基-d28 溴化铵
CAS Number
284474-84-6
MDL Number
MFCD01074131
PubChem SID
24872833
162233294
PubChem CID
16213617

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
493430 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213617 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.45484576  LogD (pH = 7.4) -0.45484576 
Log P -0.45484576  Molar Refractivity 72.9921 cm3
Polarizability 24.346558 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
270 °C (dec.)(lit.) expand Show data source
Mass Shift
M+28 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 293.87 by atom % calculation expand Show data source
Linear Formula
(CD3CD2CD2)4N+Br - expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 493430 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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