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76541-57-6 molecular structure
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trimethyl({[(2S,5S)-2-methyl-1,3-oxathiolan-5-yl]methyl})azanium iodide

ChemBase ID: 130572
Molecular Formular: C8H18INOS
Molecular Mass: 303.20409
Monoisotopic Mass: 303.0153832
SMILES and InChIs

SMILES:
C[C@H]1O[C@H](CS1)C[N+](C)(C)C.[I-]
Canonical SMILES:
C[C@@H]1SC[C@@H](O1)C[N+](C)(C)C.[I-]
InChI:
InChI=1S/C8H18NOS.HI/c1-7-10-8(6-11-7)5-9(2,3)4;/h7-8H,5-6H2,1-4H3;1H/q+1;/p-1/t7-,8-;/m0./s1
InChIKey:
TWNAKQKXXMGYQT-WSZWBAFRSA-M

Cite this record

CBID:130572 http://www.chembase.cn/molecule-130572.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trimethyl({[(2S,5S)-2-methyl-1,3-oxathiolan-5-yl]methyl})azanium iodide
IUPAC Traditional name
trimethyl({[(2S,5S)-2-methyl-1,3-oxathiolan-5-yl]methyl})azanium iodide
Synonyms
OXA-22
cis-2-Methyl-5-trimethylammoniummethyl-1,3-oxathiolane iodide
顺式-2-甲基-5-三甲基铵甲基-1,3-氧硫杂环戊烷碘化物
CAS Number
76541-57-6
MDL Number
MFCD00069222
PubChem SID
162224850
24277828
PubChem CID
12239993

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C011 external link Add to cart Please log in.
Data Source Data ID
PubChem 12239993 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.3869364  LogD (pH = 7.4) -3.3869364 
Log P -3.3869364  Molar Refractivity 61.6651 cm3
Polarizability 19.96253 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Bioassay(PubChem)
Solubility
H2O: soluble expand Show data source
methanol: soluble expand Show data source
Apperance
yellow 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
Gene Information
human ... CHRM1(1128), CHRM2(1129), CHRM3(1131), CHRM4(1132), CHRM5(1133) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C011 external link
Biochem/physiol Actions
强效毒蕈碱型乙酰胆碱受体激动剂。
Caution
感光性

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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