1-[(4-methylsulfanylphenyl)methyl]-4-(2-phenoxyethyl)-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[(4-methylsulfanylphenyl)methyl]-4-(2-phenoxyethyl)-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(4-methylsulfanylphenyl)methyl]-4-(2-phenoxyethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[[4-(methylthio)phenyl]methyl]-4-(2-phenoxyethyl)-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(4-methylsulfanylphenyl)methyl]-4-(2-phenoxyethyl)-1,4-diazepan-1-ium-5-one Traditional Name: 1-[4-(methylthio)benzyl]-4-(2-phenoxyethyl)-1,4-diazepan-1-ium-5-one Formula: C21H27N2O2S+ MolecularWeight: 371.51628

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C[NH+]2CCC(=O)N(CC2)CCOC3=CC=CC=C3

Isomeric SMILES

CSC1=CC=C(C=C1)C[NH+]2CCC(=O)N(CC2)CCOC3=CC=CC=C3

InChI

InChI=1S/C21H26N2O2S/c1-26-20-9-7-18(8-10-20)17-22-12-11-21(24)23(14-13-22)15-16-25-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3/p+1