trimethyl-[3-[2-(4-methylphenyl)carbothioylphenoxy]-2-oxidanyl-propyl]azanium chloride hydrate

Systemtic Name: trimethyl-[3-[2-(4-methylphenyl)carbothioylphenoxy]-2-oxidanyl-propyl]azanium chloride hydrate Openeye Name: [2-hydroxy-3-[2-(4-methylbenzenecarbothioyl)phenoxy]propyl]-trimethyl-ammonium chloride hydrate CAS Name: [2-hydroxy-3-[2-[(4-methylphenyl)-sulfanylidenemethyl]phenoxy]propyl]-trimethylammonium chloride hydrate IUPAC Name: [2-hydroxy-3-[2-(4-methylbenzenecarbothioyl)phenoxy]propyl]-trimethylazanium chloride hydrate Traditional Name: [2-hydroxy-3-[2-(4-methylthiobenzoyl)phenoxy]propyl]-trimethyl-ammonium chloride hydrate Formula: C20H28ClNO3S MolecularWeight: 397.95922

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=S)C2=CC=CC=C2OCC(C[N+](C)(C)C)O.O.[Cl-]

Isomeric SMILES

CC1=CC=C(C=C1)C(=S)C2=CC=CC=C2OCC(C[N+](C)(C)C)O.O.[Cl-]

InChI

InChI=1S/C20H26NO2S.ClH.H2O/c1-15-9-11-16(12-10-15)20(24)18-7-5-6-8-19(18)23-14-17(22)13-21(2,3)4;;/h5-12,17,22H,13-14H2,1-4H3;1H;1H2/q+1;;/p-1