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51523-45-6 molecular structure
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tris(prop-2-en-1-yl)({4-[tris(prop-2-en-1-yl)azaniumyl]but-2-en-1-yl})azanium dibromide

ChemBase ID: 109009
Molecular Formular: C22H36Br2N2
Molecular Mass: 488.34264
Monoisotopic Mass: 486.12452316
SMILES and InChIs

SMILES:
[Br-].[Br-].C=CC[N+](CC=C)(CC=C)C/C=C/C[N+](CC=C)(CC=C)CC=C
Canonical SMILES:
C=CC[N+](CC=C)(CC=C)C/C=C/C[N+](CC=C)(CC=C)CC=C.[Br-].[Br-]
InChI:
InChI=1S/C22H36N2.2BrH/c1-7-15-23(16-8-2,17-9-3)21-13-14-22-24(18-10-4,19-11-5)20-12-6;;/h7-14H,1-6,15-22H2;2*1H/q+2;;/p-2
InChIKey:
LIRRXQMOFBIDEE-UHFFFAOYSA-L

Cite this record

CBID:109009 http://www.chembase.cn/molecule-109009.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tris(prop-2-en-1-yl)({4-[tris(prop-2-en-1-yl)azaniumyl]but-2-en-1-yl})azanium dibromide
IUPAC Traditional name
tris(prop-2-en-1-yl)({4-[tris(prop-2-en-1-yl)aminio]but-2-en-1-yl})azanium dibromide
Synonyms
1,4-bis(TRIALLYLAMMONIUM)-2-BUTENE DIBROMIDE
CAS Number
51523-45-6
PubChem SID
162096128
PubChem CID
6432502

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05209515 external link Add to cart Please log in.
Data Source Data ID
PubChem 6432502 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.2011447  LogD (pH = 7.4) -3.2011447 
Log P -3.2011447  Molar Refractivity 135.1292 cm3
Polarizability 42.642338 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 16  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05209515 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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