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56594-86-6 molecular structure
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trimethyl[2-(propanoylsulfanyl)propyl]azanium iodide

ChemBase ID: 102707
Molecular Formular: C9H20INOS
Molecular Mass: 317.23067
Monoisotopic Mass: 317.03103327
SMILES and InChIs

SMILES:
[I-].CCC(=O)SC(C)C[N+](C)(C)C
Canonical SMILES:
CCC(=O)SC(C[N+](C)(C)C)C.[I-]
InChI:
InChI=1S/C9H20NOS.HI/c1-6-9(11)12-8(2)7-10(3,4)5;/h8H,6-7H2,1-5H3;1H/q+1;/p-1
InChIKey:
FWPAABYLOCCOBS-UHFFFAOYSA-M

Cite this record

CBID:102707 http://www.chembase.cn/molecule-102707.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trimethyl[2-(propanoylsulfanyl)propyl]azanium iodide
IUPAC Traditional name
trimethyl[2-(propanoylsulfanyl)propyl]azanium iodide
Synonyms
PROPIONYL-β-METHYL-THIOCHOLINE IODIDE
CAS Number
56594-86-6
PubChem SID
162089970
PubChem CID
44134908

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
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Data Source Data ID
PubChem 44134908 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) -2.634913  Log P -2.634913 
Molar Refractivity 66.8623 cm3 Polarizability 21.946627 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) -2.634913 

PROPERTIES

PROPERTIES

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

DETAILS

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REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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