Ammonium, (2-mercaptoethyl)triethyl-, S-ester with O,O-diethylphosphorothioate

HCID 29997

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Basic information

CAS: 20194-81-4
Standard SMILES: CCOP(=O)(OCC)SCC[N+](CC)(CC)CC
InChIKey: ZAFXFVAEZQMEFF-UHFFFAOYSA-N
Molecular formula: C12H29NO3PS+
Average molar mass: 298.4 g/mol
Monoisotopic mass: 298.16057696

Names & identifiers

Preferred name: Ammonium, (2-mercaptoethyl)triethyl-, S-ester with O,O-diethylphosphorothioate
IUPAC: 2-diethoxyphosphorylsulfanylethyl(triethyl)azanium

Names & synonyms

BRN 3960359AMMONIUM, (2-MERCAPTOETHYL)TRIETHYL-, S-ESTER with O,O-DIETHYLPHOSPHOROTHIOATE(2-Mercaptoethyl)triethylammonium S-ester with O,O'-diethylphosphorothioate20194-81-4DTXSID90174027RefChem:318819DTXCID00965182-[(Diethoxyphosphoryl)sulfanyl]-N,N,N-triethylethan-1-aminium

Database identifiers

CAS: 20194-81-4
PubChem CID: 29997
DTXSID: DTXSID90174027

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 60.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 11
Heavy atoms: 18
Formal charge: 1
Complexity: 241

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