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Mercaptoethyl)trimethylammonium Iodide

CAT: 0572-TRC-M374380-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M374380-100MGSize:100 mg
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CAS Number
15216-02-1
Synonyms
Mercaptoethyl)trimethylammonium Iodide
Hazard Statement
No Data Available
Smiles
[I-].[I-].C[N+](C)(C)CCSC(=O)CCC(=O)SCC[N+](C)(C)C
Molecular Formula
C14 H30 N2 O2 S2 . 2 I
Molecular Weight
576.339
InChI
InChI=1S/C14H30N2O2S2.2HI/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2
Additionnal Information
IUPAC name: trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethylsulfanyl]butanoyl]sulfanylethyl]azanium;diiodide
Shipping Conditions
Room Temperature

Chemical Information

Succinyldithiocholine diiodide
CAS Number15216-02-1
PubChem CID169444082
IUPAC Nametrimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethylsulfanyl]butanoyl]sulfanylethyl]azanium diiodide
Molecular FormulaC14H30I2N2O2S2
Molecular Weight576.3
Topological Polar Surface Area84.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count22
Formal Charge0
Complexity288
SMILES
C[N+](C)(C)CCSC(=O)CCC(=O)SCC[N+](C)(C)C.[I-].[I-]
InChI
InChI=1S/C14H30N2O2S2.2HI/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2
InChIKey
KPSFUYQCEWZPTB-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of Succinyldithiocholine diiodide
CAS: 15216-02-1
CID: 169444082
Formula: C14H30I2N2O2S2
MW: 576.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight576.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass575.98382
Monoisotopic Mass575.98382
Topological Polar Surface Area84.7 Ų
Heavy Atom Count22
Formal Charge0
Complexity288
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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CatalogName
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FA138874-012-Acetyl-4-methylpentyl) trimethylammonium iodide
1069-62-1(2-Acetyl-4-Methylpentyl) triMethylaMMoniuM Iodide
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