2-[4-(benzenecarbonothioylsulfanyl)-4-isocyano-pentanoyl]oxyethyl-di(propan-2-yl)azanium chloride

Systemtic Name: 2-[4-(benzenecarbonothioylsulfanyl)-4-isocyano-pentanoyl]oxyethyl-di(propan-2-yl)azanium chloride Openeye Name: 2-[4-(benzenecarbonothioylsulfanyl)-4-isocyano-pentanoyl]oxyethyl-diisopropyl-ammonium chloride CAS Name: 2-[4-(benzenecarbonothioylthio)-4-isocyano-1-oxopentoxy]ethyl-di(propan-2-yl)ammonium chloride IUPAC Name: 2-[4-(benzenecarbonothioylsulfanyl)-4-isocyanopentanoyl]oxyethyl-di(propan-2-yl)azanium chloride Traditional Name: 2-[4-(benzenecarbonothioylthio)-4-isocyano-pentanoyl]oxyethyl-diisopropyl-ammonium chloride Formula: C21H31ClN2O2S2 MolecularWeight: 443.06604

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)[NH+](CCOC(=O)CCC(C)([N+]#[C-])SC(=S)C1=CC=CC=C1)C(C)C.[Cl-]

Isomeric SMILES

CC(C)[NH+](CCOC(=O)CCC(C)([N+]#[C-])SC(=S)C1=CC=CC=C1)C(C)C.[Cl-]

InChI

InChI=1S/C21H30N2O2S2.ClH/c1-16(2)23(17(3)4)14-15-25-19(24)12-13-21(5,22-6)27-20(26)18-10-8-7-9-11-18;/h7-11,16-17H,12-15H2,1-5H3;1H