(2S)-4-(2-methoxyphenyl)-2-methyl-1-[[3-(2-methylpropyl)-2-methylsulfonyl-imidazol-4-yl]methyl]piperazin-1-ium

Systemtic Name: (2S)-4-(2-methoxyphenyl)-2-methyl-1-[[3-(2-methylpropyl)-2-methylsulfonyl-imidazol-4-yl]methyl]piperazin-1-ium Openeye Name: (2S)-1-[(3-isobutyl-2-methylsulfonyl-imidazol-4-yl)methyl]-4-(2-methoxyphenyl)-2-methyl-piperazin-1-ium CAS Name: (2S)-4-(2-methoxyphenyl)-2-methyl-1-[[3-(2-methylpropyl)-2-methylsulfonyl-4-imidazolyl]methyl]piperazin-1-ium IUPAC Name: (2S)-4-(2-methoxyphenyl)-2-methyl-1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperazin-1-ium Traditional Name: (2S)-1-[(3-isobutyl-2-mesyl-imidazol-4-yl)methyl]-4-(2-methoxyphenyl)-2-methyl-piperazin-1-ium Formula: C21H33N4O3S+ MolecularWeight: 421.57672

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CC[NH+]1CC2=CN=C(N2CC(C)C)S(=O)(=O)C)C3=CC=CC=C3OC

Isomeric SMILES

C[C@H]1CN(CC[NH+]1CC2=CN=C(N2CC(C)C)S(=O)(=O)C)C3=CC=CC=C3OC

InChI

InChI=1S/C21H32N4O3S/c1-16(2)13-25-18(12-22-21(25)29(5,26)27)15-23-10-11-24(14-17(23)3)19-8-6-7-9-20(19)28-4/h6-9,12,16-17H,10-11,13-15H2,1-5H3/p+1/t17-/m0/s1