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

Systemtic Name: 1-[(4-methylsulfanylphenyl)methyl]-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(4-methylsulfanylphenyl)methyl]-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[[4-(methylthio)phenyl]methyl]-4-[2-(1-piperidin-1-iumyl)ethyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(4-methylsulfanylphenyl)methyl]-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-ium-5-one Traditional Name: 1-[4-(methylthio)benzyl]-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-ium-5-one Formula: C20H33N3OS+2 MolecularWeight: 363.56052

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C[NH+]2CCC(=O)N(CC2)CC[NH+]3CCCCC3

Isomeric SMILES

CSC1=CC=C(C=C1)C[NH+]2CCC(=O)N(CC2)CC[NH+]3CCCCC3

InChI

InChI=1S/C20H31N3OS/c1-25-19-7-5-18(6-8-19)17-22-12-9-20(24)23(16-14-22)15-13-21-10-3-2-4-11-21/h5-8H,2-4,9-17H2,1H3/p+2