2-(Diethylbenzylaminoethyl)thiol trans-cinnamate bromide

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Basic information

CAS: 50655-06-6
Standard SMILES: CC[N+](CC)(CCSC(=O)/C=C/c1ccccc1)Cc1ccccc1.[Br-]
InChIKey: NYLPTFKVMINGNL-GEEYTBSJSA-M
Molecular formula: C22H28BrNOS
Average molar mass: 434.4 g/mol
Monoisotopic mass: 433.1075

Overview

inhibits cross-linking of fibrin in presence of factor XIII; RN given refers to bromide(E)-isomer

Names & identifiers

Preferred name: 2-(Diethylbenzylaminoethyl)thiol trans-cinnamate bromide
IUPAC: benzyl-diethyl-[2-[(E)-3-phenylprop-2-enoyl]sulfanylethyl]azanium bromide

Names & synonyms

50655-06-6Benzenemethanaminium, N,N-diethyl-N-(2-((1-oxo-3-phenyl-2-propenyl)thio)ethyl)-, bromide, (E)-2-(Diethylbenzylaminoethyl)thiol trans-cinnamate bromideRefChem:84671benzyl-diethyl-[2-[(E)-3-phenylprop-2-enoyl]sulfanylethyl]azanium;bromide

Database identifiers

CAS: 50655-06-6
PubChem CID: 6443535

Properties

Computed structural properties

Topological polar surface area: 42.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 10
Heavy atoms: 26
Formal charge: 0
Complexity: 404

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Compound notes

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