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41663-80-3 molecular structure
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1,2,2,6,6-pentamethyl-1-azabicyclo[2.2.2]octan-1-ium iodide

ChemBase ID: 155651
Molecular Formular: C12H24IN
Molecular Mass: 309.23013
Monoisotopic Mass: 309.09534777
SMILES and InChIs

SMILES:
CC1([N+]2(C(C[C@H](C1)CC2)(C)C)C)C.[I-]
Canonical SMILES:
C[N+]12CC[C@H](CC1(C)C)CC2(C)C.[I-]
InChI:
InChI=1S/C12H24N.HI/c1-11(2)8-10-6-7-13(11,5)12(3,4)9-10;/h10H,6-9H2,1-5H3;1H/q+1;/p-1/t10-,13?;
InChIKey:
XFWGKJZCFAREHL-CUWJETGQSA-M

Cite this record

CBID:155651 http://www.chembase.cn/molecule-155651.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,2,6,6-pentamethyl-1-azabicyclo[2.2.2]octan-1-ium iodide
IUPAC Traditional name
1,2,2,6,6-pentamethyl-1-azabicyclo[2.2.2]octan-1-ium iodide
Synonyms
1,2,2,6,6-pentamethylquinicludinium iodide
Imechine
Quirestine
CAS Number
41663-80-3
MDL Number
MFCD01684843
PubChem SID
162249789
PubChem CID
162046

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
Q0255 external link Add to cart Please log in.
Data Source Data ID
PubChem 162046 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9140115  LogD (pH = 7.4) -1.9140115 
Log P -1.9140115  Molar Refractivity 68.9747 cm3
Polarizability 22.863754 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)
Apperance
colorless powder expand Show data source
Melting Point
238-242 °C(lit.) expand Show data source
RTECS
VD6191000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
≥98% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C12H24IN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - Q0255 external link
Biochem/physiol Actions
Nicotinic acetylcholine receptor antagonist. Potent short-acting ganglioblocker.
Caution
Protect from light.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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