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29710-98-3 molecular structure
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tridodecyl(methyl)azanium iodide

ChemBase ID: 151430
Molecular Formular: C37H78IN
Molecular Mass: 663.92639
Monoisotopic Mass: 663.5178995
SMILES and InChIs

SMILES:
CCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC.[I-]
Canonical SMILES:
CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)C.[I-]
InChI:
InChI=1S/C37H78N.HI/c1-5-8-11-14-17-20-23-26-29-32-35-38(4,36-33-30-27-24-21-18-15-12-9-6-2)37-34-31-28-25-22-19-16-13-10-7-3;/h5-37H2,1-4H3;1H/q+1;/p-1
InChIKey:
JRLISGAUAJZAGL-UHFFFAOYSA-M

Cite this record

CBID:151430 http://www.chembase.cn/molecule-151430.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tridodecyl(methyl)azanium iodide
IUPAC Traditional name
tridodecyl(methyl)azanium iodide
Synonyms
Methyltridodecylammonium iodide
Tridodecylmethylammonium iodide
甲基三(十二烷基)碘化铵
三(十二烷基)甲基碘化铵
CAS Number
29710-98-3
MDL Number
MFCD00075595
Beilstein Number
4260774
PubChem SID
24863302
162245583
PubChem CID
16212397

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
374350 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212397 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 10.669178  LogD (pH = 7.4) 10.669178 
Log P 10.669178  Molar Refractivity 187.9465 cm3
Polarizability 70.52176 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 33  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
106-107 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
[CH3(CH2)11]3N(I)CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 374350 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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