[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

Systemtic Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium Openeye Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxo-ethyl]-methyl-[(4-methylsulfanylphenyl)methyl]ammonium CAS Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methyl-[[4-(methylthio)phenyl]methyl]ammonium IUPAC Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium Traditional Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-keto-ethyl]-methyl-[4-(methylthio)benzyl]ammonium Formula: C20H25N2O3S+ MolecularWeight: 373.4891

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](CC1=CC=C(C=C1)SC)CC(=O)NC2=CC3=C(C=C2)OCCCO3

Isomeric SMILES

C[NH+](CC1=CC=C(C=C1)SC)CC(=O)NC2=CC3=C(C=C2)OCCCO3

InChI

InChI=1S/C20H24N2O3S/c1-22(13-15-4-7-17(26-2)8-5-15)14-20(23)21-16-6-9-18-19(12-16)25-11-3-10-24-18/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,21,23)/p+1