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870-62-2 molecular structure
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trimethyl[6-(trimethylazaniumyl)hexyl]azanium diiodide

ChemBase ID: 108490
Molecular Formular: C12H30I2N2
Molecular Mass: 456.18894
Monoisotopic Mass: 456.04984497
SMILES and InChIs

SMILES:
[I-].[I-].C[N+](C)(C)CCCCCC[N+](C)(C)C
Canonical SMILES:
C[N+](CCCCCC[N+](C)(C)C)(C)C.[I-].[I-]
InChI:
InChI=1S/C12H30N2.2HI/c1-13(2,3)11-9-7-8-10-12-14(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2
InChIKey:
LZYYNZUWBANDMX-UHFFFAOYSA-L

Cite this record

CBID:108490 http://www.chembase.cn/molecule-108490.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trimethyl[6-(trimethylazaniumyl)hexyl]azanium diiodide
IUPAC Traditional name
hexamethonium diiodide
Synonyms
HEXAMETHONIUM IODIDE
CAS Number
870-62-2
PubChem SID
162094596
PubChem CID
101884

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05207555 external link Add to cart Please log in.
Data Source Data ID
PubChem 101884 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -6.6493993  LogD (pH = 7.4) -6.6493993 
Log P -6.6493993  Molar Refractivity 88.5464 cm3
Polarizability 25.790108 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 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 - 05207555 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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