N-methyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-[(1S)-1-phenylethyl]ethanamide

Systemtic Name: N-methyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-[(1S)-1-phenylethyl]ethanamide Openeye Name: N-methyl-N-[(1S)-1-phenylethyl]-2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-methyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide IUPAC Name: N-methyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide Traditional Name: N-methyl-N-[(1S)-1-phenylethyl]-2-(4-tosyl-1,4-diazepan-1-ium-1-yl)acetamide Formula: C23H32N3O3S+ MolecularWeight: 430.58348

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)N(C)C(C)C3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)N(C)[C@@H](C)C3=CC=CC=C3

InChI

InChI=1S/C23H31N3O3S/c1-19-10-12-22(13-11-19)30(28,29)26-15-7-14-25(16-17-26)18-23(27)24(3)20(2)21-8-5-4-6-9-21/h4-6,8-13,20H,7,14-18H2,1-3H3/p+1/t20-/m0/s1